5ZO

(~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid

Created:	2022-02-07
Last modified:	2022-04-13

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2 entries where 5ZO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	16

2D diagram of 5ZO

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Chemical Component Summary
Name	(~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
Systematic Name (OpenEye OEToolkits)	(~{E})-3-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)but-3-enoic acid
Formula	C₁₈ H₁₅ N O₃ S
Molecular Weight	325.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1)C=C(CC(O)=O)c2sc3ccccc3n2
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C=C(CC(=O)O)c2nc3ccccc3s2
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1)\C=C(/CC(O)=O)c2sc3ccccc3n2
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)/C=C(\CC(=O)O)/c2nc3ccccc3s2
InChI	InChI	1.03	InChI=1S/C18H15NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10+
InChIKey	InChI	1.03	SONSOTYJHQIJQV-JLHYYAGUSA-N

Related Resource References

Resource Name	Reference
PubChem	6243853
ChEMBL	CHEMBL4861582

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