(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H22ClNOS2 — CID 2132126

IUPAC(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCC[C@@H](CC)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S
InChIInChI=1S/C18H22ClNOS2/c1-3-5-8-13(4-2)12-20-17(21)16(23-18(20)22)11-14-9-6-7-10-15(14)19/h6-7,9-11,13H,3-5,8,12H2,1-2H3/b16-11+/t13-/m1/s1
InChIKeyYZUVYSJJUJJARI-KWWJGWKXSA-N
MW367.97 g/mol
LogP5.76
Rot. Bonds7

About (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2132126) has the molecular formula C18H22ClNOS2 and a molecular weight of 367.97 g/mol. Its IUPAC name is (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2132126
Molecular FormulaC18H22ClNOS2
Molecular Weight367.97 g/mol
Exact Mass367.08
IUPAC Name(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCC[C@@H](CC)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S
InChIInChI=1S/C18H22ClNOS2/c1-3-5-8-13(4-2)12-20-17(21)16(23-18(20)22)11-14-9-6-7-10-15(14)19/h6-7,9-11,13H,3-5,8,12H2,1-2H3/b16-11+/t13-/m1/s1
InChIKeyYZUVYSJJUJJARI-KWWJGWKXSA-N
XLogP5.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.97
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-[(2R)-2-ethylhexyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132118
(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6006001
5-[(4-chlorophenyl)methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910118
(5Z)-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2132070
(5Z)-3-[(2R)-2-ethylhexyl]-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252985
(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
(5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-[(2S)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139883
(5Z)-5-[(2-chlorophenyl)methylidene]-3-(3-hydroxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409281
N-butyl-4-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6205005
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2262951
6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(2-ethylhexyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 18831730

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2132126) is (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCC[C@@H](CC)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S.
What is the InChIKey of (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YZUVYSJJUJJARI-KWWJGWKXSA-N. The full InChI is InChI=1S/C18H22ClNOS2/c1-3-5-8-13(4-2)12-20-17(21)16(23-18(20)22)11-14-9-6-7-10-15(14)19/h6-7,9-11,13H,3-5,8,12H2,1-2H3/b16-11+/t13-/m1/s1.
What are the key properties of (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 367.97 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chlorophenyl)methylidene]-3-[(2R)-2-ethylhexyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2132126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).