(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C19H24N2O2S3 — CID 7389756

IUPAC(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC[C@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C19H24N2O2S3/c1-2-14-7-3-4-10-20(14)17(22)9-5-11-21-18(23)16(26-19(21)24)13-15-8-6-12-25-15/h6,8,12-14H,2-5,7,9-11H2,1H3/b16-13+/t14-/m0/s1
InChIKeyVKYUANZNBXOVFO-BXWAGETQSA-N
MW408.61 g/mol
LogP4.52
Rot. Bonds6

About (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 7389756) has the molecular formula C19H24N2O2S3 and a molecular weight of 408.61 g/mol. Its IUPAC name is (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID7389756
Molecular FormulaC19H24N2O2S3
Molecular Weight408.61 g/mol
Exact Mass408.10
IUPAC Name(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC[C@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S
InChIInChI=1S/C19H24N2O2S3/c1-2-14-7-3-4-10-20(14)17(22)9-5-11-21-18(23)16(26-19(21)24)13-15-8-6-12-25-15/h6,8,12-14H,2-5,7,9-11H2,1H3/b16-13+/t14-/m0/s1
InChIKeyVKYUANZNBXOVFO-BXWAGETQSA-N
XLogP4.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.52
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

(5Z)-5-[(4-ethylphenyl)methylidene]-3-[4-[(2R)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40852605
(5Z)-3-[6-(2-ethylpiperidin-1-yl)-6-oxohexyl]-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6203385
5-[(3,4-dimethoxyphenyl)methylidene]-3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4758247
(5E)-3-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7655191
(5Z)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1370636
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225301
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4971443
3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 4969928
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4899514
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7559393
3-(2-cyclopentylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2928452
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 7389756) is (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is CC[C@H]1CCCCN1C(=O)CCCN1C(=O)/C(=C\c2cccs2)SC1=S.
What is the InChIKey of (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is VKYUANZNBXOVFO-BXWAGETQSA-N. The full InChI is InChI=1S/C19H24N2O2S3/c1-2-14-7-3-4-10-20(14)17(22)9-5-11-21-18(23)16(26-19(21)24)13-15-8-6-12-25-15/h6,8,12-14H,2-5,7,9-11H2,1H3/b16-13+/t14-/m0/s1.
What are the key properties of (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 408.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[4-[(2S)-2-ethylpiperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 7389756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).