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

C12H11N2O5S- — CID 135443215

IUPAC4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
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)/p-1
InChIKeyXHMVPBDCSHQQQC-UHFFFAOYSA-M
MW295.30 g/mol
LogP-1.38
Rot. Bonds4

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

4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 135443215) has the molecular formula C12H11N2O5S- and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Name4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID135443215
Molecular FormulaC12H11N2O5S-
Molecular Weight295.30 g/mol
Exact Mass295.04
IUPAC Name4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
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)/p-1
InChIKeyXHMVPBDCSHQQQC-UHFFFAOYSA-M
XLogP-1.38
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]benzoate?
The IUPAC name of 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 135443215) is 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate 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]benzoate?
The InChIKey is XHMVPBDCSHQQQC-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
4-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 295.30 g/mol, XLogP of -1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]benzoate is sourced from PubChem (CID 135443215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).