4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C12H12N2O5S — CID 135443216

IUPAC4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C2\NC(=O)C(CO)(CO)S2)cc1
InChIInChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-7(2-4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19)
InChIKeyXHMVPBDCSHQQQC-UHFFFAOYSA-N
MW296.30 g/mol
LogP-0.04
Rot. Bonds4

About 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135443216) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135443216
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C2\NC(=O)C(CO)(CO)S2)cc1
InChIInChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-7(2-4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19)
InChIKeyXHMVPBDCSHQQQC-UHFFFAOYSA-N
XLogP-0.04
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135443216) is 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)c1ccc(/N=C2\NC(=O)C(CO)(CO)S2)cc1.
What is the InChIKey of 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is XHMVPBDCSHQQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-7(2-4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19).
What are the key properties of 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135443216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).