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

C9H13NO3S2 — CID 58642498

IUPACethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)CSC1=S
InChIInChI=1S/C9H13NO3S2/c1-2-13-8(12)4-3-5-10-7(11)6-15-9(10)14/h2-6H2,1H3
InChIKeyKDYCSGKTVJHDSW-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.19
Rot. Bonds5

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

ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate (PubChem CID 58642498) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
PubChem CID58642498
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Nameethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate
SMILESCCOC(=O)CCCN1C(=O)CSC1=S
InChIInChI=1S/C9H13NO3S2/c1-2-13-8(12)4-3-5-10-7(11)6-15-9(10)14/h2-6H2,1H3
InChIKeyKDYCSGKTVJHDSW-UHFFFAOYSA-N
XLogP1.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoic acid
CID 1565929
2,4-Thiazolidinedione, 3-[4-(acetyloxy)butyl]-
CID 50986324
Ethyl 3-butyl-4-oxo-2-thioxo-1,3-thiazolane-5-carboxylate
CID 129707102
1-[2-[(Ethoxycarbonyl)methylthio]ethyl]-2-pyrrolidinone
CID 59747000
Ethyl [4-oxo-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 12562591
Methyl [4-oxo-3-(propan-2-yl)-2-sulfanylidene-1,3-thiazolidin-5-yl]acetate
CID 84819201
1-[2-[(Ethoxycarbonyl)methylthio]propyl]-2-pyrrolidinone
CID 129807225
1-[3-[(Ethoxycarbonyl)methylthio]propyl]-2-pyrrolidone
CID 129807347
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
Ethyl 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)acetate
CID 342853
4-(5-Methyl-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)butanoic acid
CID 4762457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The IUPAC name of ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate (CID 58642498) is ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The canonical SMILES for ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate is CCOC(=O)CCCN1C(=O)CSC1=S.
What is the InChIKey of ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
The InChIKey is KDYCSGKTVJHDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-2-13-8(12)4-3-5-10-7(11)6-15-9(10)14/h2-6H2,1H3.
What are the key properties of ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate?
ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate has a molecular weight of 247.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoate is sourced from PubChem (CID 58642498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).