4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H17N3O7S — CID 21227889

IUPAC4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H17N3O7S/c1-22-18(24)17(31-20(22)21-13-6-4-11(5-7-13)19(25)26)9-12-8-15(29-2)16(30-3)10-14(12)23(27)28/h4-10H,1-3H3,(H,25,26)/b17-9-,21-20+
InChIKeyONRISKLWSQEBMS-VFWVXXFISA-N
MW443.44 g/mol
LogP3.54
Rot. Bonds6

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

4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21227889) has the molecular formula C20H17N3O7S and a molecular weight of 443.44 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID21227889
Molecular FormulaC20H17N3O7S
Molecular Weight443.44 g/mol
Exact Mass443.08
IUPAC Name4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H17N3O7S/c1-22-18(24)17(31-20(22)21-13-6-4-11(5-7-13)19(25)26)9-12-8-15(29-2)16(30-3)10-14(12)23(27)28/h4-10H,1-3H3,(H,25,26)/b17-9-,21-20+
InChIKeyONRISKLWSQEBMS-VFWVXXFISA-N
XLogP3.54
TPSA131.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(dimethylamino)-2-phenylimino-1,3-thiazolidin-4-one
CID 1254396
3-[[(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6163322
4-[[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229027
4-[[5-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765734
4-[[(5Z)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228650
ethyl 4-[[5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4772055
4-[[5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765719
4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207875
4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6975028
4-[[(5E)-5-[[4-[(1S)-1-carboxyethoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 40989527
3-[[5-[(2,4-dimethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1229013
(5E)-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-3-(3-methoxypropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6141405

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21227889) is 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is ONRISKLWSQEBMS-VFWVXXFISA-N. The full InChI is InChI=1S/C20H17N3O7S/c1-22-18(24)17(31-20(22)21-13-6-4-11(5-7-13)19(25)26)9-12-8-15(29-2)16(30-3)10-14(12)23(27)28/h4-10H,1-3H3,(H,25,26)/b17-9-,21-20+.
What are the key properties of 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 443.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21227889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).