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

C12H11NO3S3 — CID 6517857

IUPAC2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C12H11NO3S3/c1-2-8(11(15)16)13-10(14)9(19-12(13)17)6-7-4-3-5-18-7/h3-6,8H,2H2,1H3,(H,15,16)/b9-6-
InChIKeyRZJFYRHDBAATJW-TWGQIWQCSA-N
MW313.43 g/mol
LogP2.81
Rot. Bonds4

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

2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 6517857) has the molecular formula C12H11NO3S3 and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID6517857
Molecular FormulaC12H11NO3S3
Molecular Weight313.43 g/mol
Exact Mass312.99
IUPAC Name2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C12H11NO3S3/c1-2-8(11(15)16)13-10(14)9(19-12(13)17)6-7-4-3-5-18-7/h3-6,8H,2H2,1H3,(H,15,16)/b9-6-
InChIKeyRZJFYRHDBAATJW-TWGQIWQCSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid (CID 6517857) is 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid is CCC(C(=O)O)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]butanoic acid?
The InChIKey is RZJFYRHDBAATJW-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H11NO3S3/c1-2-8(11(15)16)13-10(14)9(19-12(13)17)6-7-4-3-5-18-7/h3-6,8H,2H2,1H3,(H,15,16)/b9-6-.
What are the key properties of 2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid?
2-[(5Z)-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, 4 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]butanoic acid is sourced from PubChem (CID 6517857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).