(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C16H21NOS3 — CID 2132070

IUPAC(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCCC[C@@H](CC)CN1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C16H21NOS3/c1-3-5-7-12(4-2)11-17-15(18)14(21-16(17)19)10-13-8-6-9-20-13/h6,8-10,12H,3-5,7,11H2,1-2H3/b14-10-/t12-/m1/s1
InChIKeyCEDZKZRRPVWLKH-XTCQQWIJSA-N
MW339.55 g/mol
LogP5.17
Rot. Bonds7

About (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 2132070) has the molecular formula C16H21NOS3 and a molecular weight of 339.55 g/mol. Its IUPAC name is (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID2132070
Molecular FormulaC16H21NOS3
Molecular Weight339.55 g/mol
Exact Mass339.08
IUPAC Name(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCCC[C@@H](CC)CN1C(=O)/C(=C/c2cccs2)SC1=S
InChIInChI=1S/C16H21NOS3/c1-3-5-7-12(4-2)11-17-15(18)14(21-16(17)19)10-13-8-6-9-20-13/h6,8-10,12H,3-5,7,11H2,1-2H3/b14-10-/t12-/m1/s1
InChIKeyCEDZKZRRPVWLKH-XTCQQWIJSA-N
XLogP5.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6006001
(5Z)-3-[(2R)-2-ethylhexyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132118
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132126
(5Z)-3-[(2R)-2-ethylhexyl]-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252985
5-[(4-chlorophenyl)methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910118
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605576
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40605577
3-benzyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 1237848
(5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139883
N-butyl-6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanamide
CID 5006718
(5Z)-3-(2-ethylhexyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6056709
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 (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 2132070) is (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is CCCC[C@@H](CC)CN1C(=O)/C(=C/c2cccs2)SC1=S.
What is the InChIKey of (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is CEDZKZRRPVWLKH-XTCQQWIJSA-N. The full InChI is InChI=1S/C16H21NOS3/c1-3-5-7-12(4-2)11-17-15(18)14(21-16(17)19)10-13-8-6-9-20-13/h6,8-10,12H,3-5,7,11H2,1-2H3/b14-10-/t12-/m1/s1.
What are the key properties of (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 339.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2132070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).