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

C12H12N2O5S — CID 135443214

IUPAC3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1
InChIInChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-2-7(4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19)
InChIKeyYVNXITBDGKFFOL-UHFFFAOYSA-N
MW296.30 g/mol
LogP-0.04
Rot. Bonds4

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

3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135443214) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135443214
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1
InChIInChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-2-7(4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19)
InChIKeyYVNXITBDGKFFOL-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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Related Compounds

3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135410707
4-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135443216
2-[(3-acetylphenyl)amino]-5,5-bis(hydroxymethyl)-1,3-thiazol-4(5H)-one
CID 135449591
3-(2-Ethyl-isothioureido)-benzoic acid; hydriodide
CID 10823019
3-{2-[4-Oxo-2-(phenylamino)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 135457767
3-[(5-Benzylidene-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 1871247
3-(2,4-Dioxothiazolidin-5-ylideneamino)benzoic acid
CID 3417338
3-[[Amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide
CID 45260409
3-[[2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135477240
3-[2-(3-Methyl-2-methylimino-4-oxo-thiazolidin-5-yl)-acetylamino]-benzoic acid
CID 2937424

Frequently Asked Questions

What is the IUPAC name of 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135443214) is 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)c1cccc(/N=C2\NC(=O)C(CO)(CO)S2)c1.
What is the InChIKey of 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is YVNXITBDGKFFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-2-7(4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19).
What are the key properties of 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[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 3-[[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135443214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).