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

C15H9NO3S3 — CID 1206076

IUPAC4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1
InChIInChI=1S/C15H9NO3S3/c17-13-12(8-11-2-1-7-21-11)22-15(20)16(13)10-5-3-9(4-6-10)14(18)19/h1-8H,(H,18,19)/b12-8+
InChIKeyPHBZBJSIYNXUGX-XYOKQWHBSA-N
MW347.44 g/mol
LogP3.85
Rot. Bonds3

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

4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 1206076) has the molecular formula C15H9NO3S3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID1206076
Molecular FormulaC15H9NO3S3
Molecular Weight347.44 g/mol
Exact Mass346.97
IUPAC Name4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1
InChIInChI=1S/C15H9NO3S3/c17-13-12(8-11-2-1-7-21-11)22-15(20)16(13)10-5-3-9(4-6-10)14(18)19/h1-8H,(H,18,19)/b12-8+
InChIKeyPHBZBJSIYNXUGX-XYOKQWHBSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.85
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'}

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Related Compounds

methyl 4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoate
CID 19170019
(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1241466
2-[4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]phenyl]acetate
CID 7172431
4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761901
4-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2312394
4-[5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 1279876
3-[(E)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54725420
3-[(Z)-[3-(4-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54704932
4-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4760589
4-[(5Z)-5-(1-benzofuran-3-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 178169341
4-[(5Z)-5-[(2-methoxycarbonylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 9353406
2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87306590

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid (CID 1206076) is 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)/C(=C\c3cccs3)SC2=S)cc1.
What is the InChIKey of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is PHBZBJSIYNXUGX-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H9NO3S3/c17-13-12(8-11-2-1-7-21-11)22-15(20)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-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid?
4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 347.44 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 1206076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).