4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid

C11H9NO3S2 — CID 3235649

IUPAC4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CSC2=S)cc1
InChIInChI=1S/C11H9NO3S2/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyXOKTXQZCVARUHE-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.75
Rot. Bonds3

About 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid

4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid (PubChem CID 3235649) has the molecular formula C11H9NO3S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
PubChem CID3235649
Molecular FormulaC11H9NO3S2
Molecular Weight267.33 g/mol
Exact Mass267.00
IUPAC Name4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CSC2=S)cc1
InChIInChI=1S/C11H9NO3S2/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyXOKTXQZCVARUHE-UHFFFAOYSA-N
XLogP1.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]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

4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 44561595
3-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2793381
4-(pyrrolidin-1-ylmethyl)benzoic Acid
CID 1092976
4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
4-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid
CID 4962200
4-((2,5-Dioxopyrrolidin-1-yl)methyl)benzoic acid
CID 16226831
Nesosteine
CID 158613
(R)-4-[3-(1-Carboxy-2-phenyl-ethyl)-4-oxo-2-thioxo-thiazolidin-5(Z)-ylidenemethyl]-benzoic acid
CID 1590671
4-[(E)-[3-[(1R)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1590673
3-((3-(4-Fluorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)benzoic acid
CID 5793518
4-{(E)-[3-(1-Carboxy-2-phenylethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 6004346
Methyl 4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoate
CID 3394424

Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid (CID 3235649) is 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)CSC2=S)cc1.
What is the InChIKey of 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid?
The InChIKey is XOKTXQZCVARUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3S2/c13-9-6-17-11(16)12(9)5-7-1-3-8(4-2-7)10(14)15/h1-4H,5-6H2,(H,14,15).
What are the key properties of 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid?
4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 3235649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).