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

C15H16N2O2S3 — CID 1370636

IUPAC(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCCC1
InChIInChI=1S/C15H16N2O2S3/c18-13(16-6-1-2-7-16)5-8-17-14(19)12(22-15(17)20)10-11-4-3-9-21-11/h3-4,9-10H,1-2,5-8H2/b12-10-
InChIKeySDJMTWKZFMHWQN-BENRWUELSA-N
MW352.51 g/mol
LogP2.96
Rot. Bonds4

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

(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 1370636) has the molecular formula C15H16N2O2S3 and a molecular weight of 352.51 g/mol. Its IUPAC name is (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID1370636
Molecular FormulaC15H16N2O2S3
Molecular Weight352.51 g/mol
Exact Mass352.04
IUPAC Name(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESO=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCCC1
InChIInChI=1S/C15H16N2O2S3/c18-13(16-6-1-2-7-16)5-8-17-14(19)12(22-15(17)20)10-11-4-3-9-21-11/h3-4,9-10H,1-2,5-8H2/b12-10-
InChIKeySDJMTWKZFMHWQN-BENRWUELSA-N
XLogP2.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 52.96
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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Related Compounds

(5E)-3-(2-oxo-2-piperidin-1-ylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7344287
(5Z)-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 19119348
(5E)-3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6074043
(5Z)-5-[(4-methylphenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419152
5-[(3-bromophenyl)methylidene]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4755781
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 4969928
ethyl 4-[2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 6204121
(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 7389756
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-[4-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6072651
3-(2-cyclopentylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2928452
N-morpholin-4-yl-6-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 6131526

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 1370636) is (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is O=C(CCN1C(=O)/C(=C/c2cccs2)SC1=S)N1CCCC1.
What is the InChIKey of (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is SDJMTWKZFMHWQN-BENRWUELSA-N. The full InChI is InChI=1S/C15H16N2O2S3/c18-13(16-6-1-2-7-16)5-8-17-14(19)12(22-15(17)20)10-11-4-3-9-21-11/h3-4,9-10H,1-2,5-8H2/b12-10-.
What are the key properties of (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 352.51 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1370636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).