4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C15H9NO4S2 — CID 6204980

IUPAC4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1
InChIInChI=1S/C15H9NO4S2/c17-13-12(8-11-2-1-7-20-11)22-15(21)16(13)10-5-3-9(4-6-10)14(18)19/h1-8H,(H,18,19)/b12-8-
InChIKeyBBTRREVUPCHCQA-WQLSENKSSA-N
MW331.37 g/mol
LogP3.38
Rot. Bonds3

About 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 6204980) has the molecular formula C15H9NO4S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID6204980
Molecular FormulaC15H9NO4S2
Molecular Weight331.37 g/mol
Exact Mass331.00
IUPAC Name4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1
InChIInChI=1S/C15H9NO4S2/c17-13-12(8-11-2-1-7-20-11)22-15(21)16(13)10-5-3-9(4-6-10)14(18)19/h1-8H,(H,18,19)/b12-8-
InChIKeyBBTRREVUPCHCQA-WQLSENKSSA-N
XLogP3.38
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]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

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 6204980) is 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C/c3ccco3)SC2=S)cc1.
What is the InChIKey of 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is BBTRREVUPCHCQA-WQLSENKSSA-N. The full InChI is InChI=1S/C15H9NO4S2/c17-13-12(8-11-2-1-7-20-11)22-15(21)16(13)10-5-3-9(4-6-10)14(18)19/h1-8H,(H,18,19)/b12-8-.
What are the key properties of 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 6204980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).