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

C12H11NO3S3 — CID 1202260

IUPAC4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C12H11NO3S3/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15)/b9-7+
InChIKeyZITLVBDLNPUREM-VQHVLOKHSA-N
MW313.43 g/mol
LogP2.81
Rot. Bonds5

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

4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 1202260) has the molecular formula C12H11NO3S3 and a molecular weight of 313.43 g/mol. Its IUPAC name is 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID1202260
Molecular FormulaC12H11NO3S3
Molecular Weight313.43 g/mol
Exact Mass312.99
IUPAC Name4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C12H11NO3S3/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15)/b9-7+
InChIKeyZITLVBDLNPUREM-VQHVLOKHSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.81
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

(4-Oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-acetic acid
CID 1201190
4-[Bis(thiophen-2-ylmethyl)amino]-4-oxobutanoic acid
CID 574469
(E)-1-pyrrolidin-1-yl-3-thiophen-2-ylprop-2-en-1-one
CID 2311880
2-[2,4-Dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]acetic acid
CID 1541796
6-(4-Oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)hexanoic acid
CID 1622278
3-(2-Thienoylthio)-2-oxo-1-pyrrolidinyl acetic acid
CID 128587
3-[2,4-Dioxo-5-(2-thienylmethylene)-1,3-thiazolidin-3-yl]propanoic acid
CID 1541798
methyl 3-[(5E)-4-oxo-5-(thiophen-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]propanoate
CID 1906016
(Z)-3-methyl-2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)butanoic acid
CID 5708147
3-[4-Oxo-5-[[5-(2-thienyl)-2-thienyl]methylene]-2-thioxo-thiazolidin-3-yl]propanoic acid
CID 508104
(4-Oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 1201189
(5E)-3-[4-Oxo-4-(1-pyrrolidinyl)butyl]-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1370701

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid (CID 1202260) is 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is ZITLVBDLNPUREM-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11NO3S3/c14-10(15)4-1-5-13-11(16)9(19-12(13)17)7-8-3-2-6-18-8/h2-3,6-7H,1,4-5H2,(H,14,15)/b9-7+.
What are the key properties of 4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 313.43 g/mol, XLogP of 2.81, 5 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]butanoic acid is sourced from PubChem (CID 1202260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).