3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C20H14N2O4S — CID 135948628

IUPAC3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C\C1=Cc2ccccc2OC1
InChIInChI=1S/C20H14N2O4S/c23-18-17(9-12-8-13-4-1-2-7-16(13)26-11-12)27-20(22-18)21-15-6-3-5-14(10-15)19(24)25/h1-10H,11H2,(H,24,25)(H,21,22,23)/b17-9-
InChIKeyVZWWHYMGYAMAQP-MFOYZWKCSA-N
MW378.41 g/mol
LogP3.60
Rot. Bonds3

About 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135948628) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135948628
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C\C1=Cc2ccccc2OC1
InChIInChI=1S/C20H14N2O4S/c23-18-17(9-12-8-13-4-1-2-7-16(13)26-11-12)27-20(22-18)21-15-6-3-5-14(10-15)19(24)25/h1-10H,11H2,(H,24,25)(H,21,22,23)/b17-9-
InChIKeyVZWWHYMGYAMAQP-MFOYZWKCSA-N
XLogP3.60
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

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Related Compounds

3-[[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135935100
3-[[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 171989400
3-[[5-[(2-butoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135545097
3-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948629
3-[[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948623
3-[[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948626
3-[5-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 135628756
2-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135935138
3-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135670358
2-[2-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948198
4-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-2-hydroxybenzoic acid
CID 27433062
3-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 135723087

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135948628) is 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C1N/C(=N\c2cccc(C(=O)O)c2)S/C1=C\C1=Cc2ccccc2OC1.
What is the InChIKey of 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is VZWWHYMGYAMAQP-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H14N2O4S/c23-18-17(9-12-8-13-4-1-2-7-16(13)26-11-12)27-20(22-18)21-15-6-3-5-14(10-15)19(24)25/h1-10H,11H2,(H,24,25)(H,21,22,23)/b17-9-.
What are the key properties of 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 378.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-(2H-chromen-3-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135948628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).