2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid

C19H14ClNO4S — CID 135812088

IUPAC2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(/C=C/c2nc(-c3ccccc3)c(C(=O)O)s2)cc(Cl)c1O
InChIInChI=1S/C19H14ClNO4S/c1-25-14-10-11(9-13(20)17(14)22)7-8-15-21-16(18(26-15)19(23)24)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,23,24)/b8-7+
InChIKeyFGBAQHCLFZIVQZ-BQYQJAHWSA-N
MW387.84 g/mol
LogP5.05
Rot. Bonds5

About 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid

2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 135812088) has the molecular formula C19H14ClNO4S and a molecular weight of 387.84 g/mol. Its IUPAC name is 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID135812088
Molecular FormulaC19H14ClNO4S
Molecular Weight387.84 g/mol
Exact Mass387.03
IUPAC Name2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cc(/C=C/c2nc(-c3ccccc3)c(C(=O)O)s2)cc(Cl)c1O
InChIInChI=1S/C19H14ClNO4S/c1-25-14-10-11(9-13(20)17(14)22)7-8-15-21-16(18(26-15)19(23)24)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,23,24)/b8-7+
InChIKeyFGBAQHCLFZIVQZ-BQYQJAHWSA-N
XLogP5.05
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.84
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

5-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2-methoxyphenolate
CID 54717115
4-[(E)-2-(5-carboxy-4-phenyl-1,3-thiazol-2-yl)ethenyl]-2,6-dimethylphenolate
CID 135812081
methyl 2-[(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazole-5-carboxylate
CID 136781642
4-[(E)-2-benzo[e][1,3]benzothiazol-2-ylethenyl]-2-chloro-6-methoxyphenol
CID 135763603
2-chloro-6-methoxy-4-[(E)-2-(5-nitro-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135677260
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 82185234
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
5-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2-phenylimidazol-4-one
CID 173108297
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
2-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
CID 6450669
2-chloro-4-[(Z)-2-chloro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethenyl]-6-methoxyphenol
CID 135574251
4-(3-chloro-4-methoxyphenyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 94703596

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 135812088) is 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid is COc1cc(/C=C/c2nc(-c3ccccc3)c(C(=O)O)s2)cc(Cl)c1O.
What is the InChIKey of 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FGBAQHCLFZIVQZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H14ClNO4S/c1-25-14-10-11(9-13(20)17(14)22)7-8-15-21-16(18(26-15)19(23)24)12-5-3-2-4-6-12/h2-10,22H,1H3,(H,23,24)/b8-7+.
What are the key properties of 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 387.84 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)ethenyl]-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 135812088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).