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

C16H13N3O4S — CID 135938581

IUPAC2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCn1cccc1/C=C1\S/C(=N/c2ccc(C(=O)O)c(O)c2)NC1=O
InChIInChI=1S/C16H13N3O4S/c1-19-6-2-3-10(19)8-13-14(21)18-16(24-13)17-9-4-5-11(15(22)23)12(20)7-9/h2-8,20H,1H3,(H,22,23)(H,17,18,21)/b13-8-
InChIKeyKFSMYTZDCASARK-JYRVWZFOSA-N
MW343.36 g/mol
LogP2.32
Rot. Bonds3

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

2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135938581) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135938581
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCn1cccc1/C=C1\S/C(=N/c2ccc(C(=O)O)c(O)c2)NC1=O
InChIInChI=1S/C16H13N3O4S/c1-19-6-2-3-10(19)8-13-14(21)18-16(24-13)17-9-4-5-11(15(22)23)12(20)7-9/h2-8,20H,1H3,(H,22,23)(H,17,18,21)/b13-8-
InChIKeyKFSMYTZDCASARK-JYRVWZFOSA-N
XLogP2.32
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-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

2-carboxy-5-[[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenolate
CID 135765952
(5E)-2-(3,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135444302
2-(4-bromophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135463852
2-hydroxy-4-[[(5Z)-5-[(4-methoxycarbonylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948458
2-hydroxy-4-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135959422
4-[[5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 136661705
(5E)-2-(2-fluorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135529226
(5Z)-2-(2,4-dimethylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 135628212
2-hydroxy-5-[[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948482
5-[[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 135948509
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 137173179
2-hydroxy-5-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948490

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135938581) is 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cn1cccc1/C=C1\S/C(=N/c2ccc(C(=O)O)c(O)c2)NC1=O.
What is the InChIKey of 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is KFSMYTZDCASARK-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-19-6-2-3-10(19)8-13-14(21)18-16(24-13)17-9-4-5-11(15(22)23)12(20)7-9/h2-8,20H,1H3,(H,22,23)(H,17,18,21)/b13-8-.
What are the key properties of 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 343.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135938581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).