2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C19H14N2O6S — CID 135948458

IUPAC2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)c(O)c3)NC2=O)cc1
InChIInChI=1S/C19H14N2O6S/c1-27-18(26)11-4-2-10(3-5-11)8-15-16(23)21-19(28-15)20-12-6-7-13(17(24)25)14(22)9-12/h2-9,22H,1H3,(H,24,25)(H,20,21,23)/b15-8-
InChIKeyJWVJEYYMHHJHGL-NVNXTCNLSA-N
MW398.40 g/mol
LogP2.77
Rot. Bonds4

About 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135948458) has the molecular formula C19H14N2O6S and a molecular weight of 398.40 g/mol. Its IUPAC name is 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135948458
Molecular FormulaC19H14N2O6S
Molecular Weight398.40 g/mol
Exact Mass398.06
IUPAC Name2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)c(O)c3)NC2=O)cc1
InChIInChI=1S/C19H14N2O6S/c1-27-18(26)11-4-2-10(3-5-11)8-15-16(23)21-19(28-15)20-12-6-7-13(17(24)25)14(22)9-12/h2-9,22H,1H3,(H,24,25)(H,20,21,23)/b15-8-
InChIKeyJWVJEYYMHHJHGL-NVNXTCNLSA-N
XLogP2.77
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 137064708
methyl 4-[(Z)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135619466
methyl 4-[[(5Z)-5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166136
methyl 4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135766175
2-hydroxy-4-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135959422
methyl 4-[(Z)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135426200
methyl 4-[[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642729
methyl 4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135404434
methyl 4-[[2-(3-chloro-4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 135523067
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
2-hydroxy-5-[[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948482
methyl 4-[[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135642728

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135948458) is 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COC(=O)c1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)c(O)c3)NC2=O)cc1.
What is the InChIKey of 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is JWVJEYYMHHJHGL-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H14N2O6S/c1-27-18(26)11-4-2-10(3-5-11)8-15-16(23)21-19(28-15)20-12-6-7-13(17(24)25)14(22)9-12/h2-9,22H,1H3,(H,24,25)(H,20,21,23)/b15-8-.
What are the key properties of 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 398.40 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135948458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).