2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C21H18N2O6S2 — CID 2264352

IUPAC2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESCOc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C21H18N2O6S2/c1-29-16-5-3-2-4-12(16)10-17-19(26)23(21(30)31-17)9-8-18(25)22-13-6-7-14(20(27)28)15(24)11-13/h2-7,10-11,24H,8-9H2,1H3,(H,22,25)(H,27,28)/b17-10-
InChIKeyAWQHCLIYASQDAH-YVLHZVERSA-N
MW458.52 g/mol
LogP3.33
Rot. Bonds7

About 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 2264352) has the molecular formula C21H18N2O6S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
PubChem CID2264352
Molecular FormulaC21H18N2O6S2
Molecular Weight458.52 g/mol
Exact Mass458.06
IUPAC Name2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
SMILESCOc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C21H18N2O6S2/c1-29-16-5-3-2-4-12(16)10-17-19(26)23(21(30)31-17)9-8-18(25)22-13-6-7-14(20(27)28)15(24)11-13/h2-7,10-11,24H,8-9H2,1H3,(H,22,25)(H,27,28)/b17-10-
InChIKeyAWQHCLIYASQDAH-YVLHZVERSA-N
XLogP3.33
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 2286812
4-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1587127
2-Hydroxy-4-(4-(5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino)benzoic acid
CID 2914104
2-({3-[(5Z)-5-(4-ethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1580460
(E)-4-(3-(5-(4-ethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1580466
3-(5-(2-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(3-hydroxyphenyl)propanamide
CID 1586004
(Z)-2-(3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1732661
(Z)-4-(3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 2046285
(Z)-3-(3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 2046323
(Z)-4-(4-(5-(3-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)butanamido)benzoic acid
CID 6201879
4-[4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]-2-hydroxybenzoic acid
CID 6226024
N-(3-Hydroxy-phenyl)-4-[5-(4-methoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-butyramide
CID 1205885

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 2264352) is 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O.
What is the InChIKey of 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
The InChIKey is AWQHCLIYASQDAH-YVLHZVERSA-N. The full InChI is InChI=1S/C21H18N2O6S2/c1-29-16-5-3-2-4-12(16)10-17-19(26)23(21(30)31-17)9-8-18(25)22-13-6-7-14(20(27)28)15(24)11-13/h2-7,10-11,24H,8-9H2,1H3,(H,22,25)(H,27,28)/b17-10-.
What are the key properties of 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?
2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 458.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 2264352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).