6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

C21H19ClN4O6S — CID 135770135

IUPAC6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c(C(=O)O)c1OC
InChIInChI=1S/C21H19ClN4O6S/c1-31-14-8-3-11(17(20(29)30)18(14)32-2)10-23-26-21-25-19(28)15(33-21)9-16(27)24-13-6-4-12(22)5-7-13/h3-8,10,15H,9H2,1-2H3,(H,24,27)(H,29,30)(H,25,26,28)/b23-10+
InChIKeyQNILVJUGBLQBJK-AUEPDCJTSA-N
MW490.93 g/mol
LogP3.01
Rot. Bonds8

About 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 135770135) has the molecular formula C21H19ClN4O6S and a molecular weight of 490.93 g/mol. Its IUPAC name is 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
PubChem CID135770135
Molecular FormulaC21H19ClN4O6S
Molecular Weight490.93 g/mol
Exact Mass490.07
IUPAC Name6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c(C(=O)O)c1OC
InChIInChI=1S/C21H19ClN4O6S/c1-31-14-8-3-11(17(20(29)30)18(14)32-2)10-23-26-21-25-19(28)15(33-21)9-16(27)24-13-6-4-12(22)5-7-13/h3-8,10,15H,9H2,1-2H3,(H,24,27)(H,29,30)(H,25,26,28)/b23-10+
InChIKeyQNILVJUGBLQBJK-AUEPDCJTSA-N
XLogP3.01
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethoxy-6-[(Z)-[(E)-[5-[2-(4-nitroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]benzoic acid
CID 135707028
N-(4-chlorophenyl)-2-[(2E,5S)-2-[(Z)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135852303
2-[(2Z)-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 135659010
N-(4-chlorophenyl)-2-[(2E,5R)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135892769
N-(3-chloro-4-methylphenyl)-2-[(2E)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135599521
2-[(2E)-2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135645865
N-(4-ethoxyphenyl)-2-[(2Z)-2-[(E)-(2-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135422532
2-[2-[(2-chlorophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135525821
2-[(2E)-2-[(E)-(2,3-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135500835
2-[(2E)-2-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 135752308
2-[2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135479067
N-(4-chlorophenyl)-2-[(2Z,5S)-2-[(Z)-furan-2-ylmethylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 136877634

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid (CID 135770135) is 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid is COc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
The InChIKey is QNILVJUGBLQBJK-AUEPDCJTSA-N. The full InChI is InChI=1S/C21H19ClN4O6S/c1-31-14-8-3-11(17(20(29)30)18(14)32-2)10-23-26-21-25-19(28)15(33-21)9-16(27)24-13-6-4-12(22)5-7-13/h3-8,10,15H,9H2,1-2H3,(H,24,27)(H,29,30)(H,25,26,28)/b23-10+.
What are the key properties of 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid has a molecular weight of 490.93 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(Z)-[5-[2-(4-chloroanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 135770135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).