(5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C16H18N2O2S3 — CID 1370701

IUPAC(5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCCC1
InChIInChI=1S/C16H18N2O2S3/c19-14(17-7-1-2-8-17)6-3-9-18-15(20)13(23-16(18)21)11-12-5-4-10-22-12/h4-5,10-11H,1-3,6-9H2/b13-11+
InChIKeyFYAPNEOEZZUFKC-ACCUITESSA-N
MW366.53 g/mol
LogP3.35
Rot. Bonds5

About (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 1370701) has the molecular formula C16H18N2O2S3 and a molecular weight of 366.53 g/mol. Its IUPAC name is (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID1370701
Molecular FormulaC16H18N2O2S3
Molecular Weight366.53 g/mol
Exact Mass366.05
IUPAC Name(5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCCC1
InChIInChI=1S/C16H18N2O2S3/c19-14(17-7-1-2-8-17)6-3-9-18-15(20)13(23-16(18)21)11-12-5-4-10-22-12/h4-5,10-11H,1-3,6-9H2/b13-11+
InChIKeyFYAPNEOEZZUFKC-ACCUITESSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
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 (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 1370701) is (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)N1CCCC1.
What is the InChIKey of (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is FYAPNEOEZZUFKC-ACCUITESSA-N. The full InChI is InChI=1S/C16H18N2O2S3/c19-14(17-7-1-2-8-17)6-3-9-18-15(20)13(23-16(18)21)11-12-5-4-10-22-12/h4-5,10-11H,1-3,6-9H2/b13-11+.
What are the key properties of (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 366.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1370701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).