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

C17H13NO3S3 — CID 5344102

IUPAC2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C17H13NO3S3/c19-15-14(10-12-7-4-8-23-12)24-17(22)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/b14-10-
InChIKeyYXNAFKSTVBIXPB-UVTDQMKNSA-N
MW375.50 g/mol
LogP3.65
Rot. Bonds5

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (PubChem CID 5344102) has the molecular formula C17H13NO3S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
PubChem CID5344102
Molecular FormulaC17H13NO3S3
Molecular Weight375.50 g/mol
Exact Mass375.01
IUPAC Name2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C17H13NO3S3/c19-15-14(10-12-7-4-8-23-12)24-17(22)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/b14-10-
InChIKeyYXNAFKSTVBIXPB-UVTDQMKNSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.65
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

2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6539635
2-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5710743
(2S)-3-phenyl-2-[(thiophen-2-yl)formamido]propanoic acid
CID 1536646
(2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
CID 60150760
3-Phenyl-2-((thiophen-2-yl)formamido)propanoic acid
CID 3732659
Thiazolidinone core, 23
CID 6052113
Thiazolidinone core, 22
CID 53348087
2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 5340837
2-(4-Oxo-5-(3-phenylallylidene)-2-thioxothiazolidin-3-yl)-3-phenylpropanoic acid
CID 5346919
2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-2-phenylacetic acid
CID 6512633
2-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-phenylpropanoic acid
CID 2829697
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylthiophen-2-yl)-pyrrolidine-2-carboxylic acid
CID 89677817

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid (CID 5344102) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/c2cccs2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
The InChIKey is YXNAFKSTVBIXPB-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H13NO3S3/c19-15-14(10-12-7-4-8-23-12)24-17(22)18(15)13(16(20)21)9-11-5-2-1-3-6-11/h1-8,10,13H,9H2,(H,20,21)/b14-10-.
What are the key properties of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid?
2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid has a molecular weight of 375.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 5344102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).