methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate

C8H11NO3S2 — CID 13011432

IUPACmethyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
SMILESCOC(=O)CCC(=O)N1CCSC1=S
InChIInChI=1S/C8H11NO3S2/c1-12-7(11)3-2-6(10)9-4-5-14-8(9)13/h2-5H2,1H3
InChIKeyNZNQYQBWWGNYGM-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.80
Rot. Bonds3

About methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate

methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate (PubChem CID 13011432) has the molecular formula C8H11NO3S2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
PubChem CID13011432
Molecular FormulaC8H11NO3S2
Molecular Weight233.31 g/mol
Exact Mass233.02
IUPAC Namemethyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
SMILESCOC(=O)CCC(=O)N1CCSC1=S
InChIInChI=1S/C8H11NO3S2/c1-12-7(11)3-2-6(10)9-4-5-14-8(9)13/h2-5H2,1H3
InChIKeyNZNQYQBWWGNYGM-UHFFFAOYSA-N
XLogP0.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate 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

4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 1565929
2-(3-Butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562600
2-(3-Ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 59121438
Ethyl [4-oxo-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 12562591
2-(3-Butan-2-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562601
Methyl [4-oxo-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 84819201
2-[(5S)-3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 125475773
2-[3-(2-Methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 127244272
Methyl (4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 132275928
Ethyl [4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 132275967
2-(4-Oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 132517772
Ethyl 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 342853

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The IUPAC name of methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate (CID 13011432) is methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate is COC(=O)CCC(=O)N1CCSC1=S.
What is the InChIKey of methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The InChIKey is NZNQYQBWWGNYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S2/c1-12-7(11)3-2-6(10)9-4-5-14-8(9)13/h2-5H2,1H3.
What are the key properties of methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate has a molecular weight of 233.31 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate is sourced from PubChem (CID 13011432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).