2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C19H15NO3S2 — CID 43861766

IUPAC2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC(c1ccccc1)N1C(=O)/C(=C\c2ccccc2C(=O)O)SC1=S
InChIInChI=1S/C19H15NO3S2/c1-12(13-7-3-2-4-8-13)20-17(21)16(25-19(20)24)11-14-9-5-6-10-15(14)18(22)23/h2-12H,1H3,(H,22,23)/b16-11+
InChIKeyIELLXDUEJLBSPQ-LFIBNONCSA-N
MW369.47 g/mol
LogP4.35
Rot. Bonds4

About 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 43861766) has the molecular formula C19H15NO3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID43861766
Molecular FormulaC19H15NO3S2
Molecular Weight369.47 g/mol
Exact Mass369.05
IUPAC Name2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCC(c1ccccc1)N1C(=O)/C(=C\c2ccccc2C(=O)O)SC1=S
InChIInChI=1S/C19H15NO3S2/c1-12(13-7-3-2-4-8-13)20-17(21)16(25-19(20)24)11-14-9-5-6-10-15(14)18(22)23/h2-12H,1H3,(H,22,23)/b16-11+
InChIKeyIELLXDUEJLBSPQ-LFIBNONCSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]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

(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179
(5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963157
(5E)-5-(naphthalen-1-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131925
(5Z)-3-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042422
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845
2-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6999394
2-[[3-[(1R)-1-carboxylatoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 6996315
(5Z)-5-(furan-2-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963140
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6518587
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 42365275

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 43861766) is 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CC(c1ccccc1)N1C(=O)/C(=C\c2ccccc2C(=O)O)SC1=S.
What is the InChIKey of 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is IELLXDUEJLBSPQ-LFIBNONCSA-N. The full InChI is InChI=1S/C19H15NO3S2/c1-12(13-7-3-2-4-8-13)20-17(21)16(25-19(20)24)11-14-9-5-6-10-15(14)18(22)23/h2-12H,1H3,(H,22,23)/b16-11+.
What are the key properties of 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 369.47 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 43861766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).