(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H23NOS2 — CID 6006001

IUPAC(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCC(CC)CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIInChI=1S/C18H23NOS2/c1-3-5-9-14(4-2)13-19-17(20)16(22-18(19)21)12-15-10-7-6-8-11-15/h6-8,10-12,14H,3-5,9,13H2,1-2H3/b16-12-
InChIKeySXDTYMIQWDPEIE-VBKFSLOCSA-N
MW333.52 g/mol
LogP5.10
Rot. Bonds7

About (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6006001) has the molecular formula C18H23NOS2 and a molecular weight of 333.52 g/mol. Its IUPAC name is (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6006001
Molecular FormulaC18H23NOS2
Molecular Weight333.52 g/mol
Exact Mass333.12
IUPAC Name(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCC(CC)CN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIInChI=1S/C18H23NOS2/c1-3-5-9-14(4-2)13-19-17(20)16(22-18(19)21)12-15-10-7-6-8-11-15/h6-8,10-12,14H,3-5,9,13H2,1-2H3/b16-12-
InChIKeySXDTYMIQWDPEIE-VBKFSLOCSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.10
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

5-[(4-chlorophenyl)methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910118
(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]-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
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
(5E)-5-benzylidene-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380054
(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
(2S)-2-[[2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]hexanoic acid
CID 7657373
(5Z)-3-(2-ethylhexyl)-5-[(7-methyl-4-oxo-2-phenylsulfanylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6151083

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6006001) is (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCC(CC)CN1C(=O)/C(=C/c2ccccc2)SC1=S.
What is the InChIKey of (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SXDTYMIQWDPEIE-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H23NOS2/c1-3-5-9-14(4-2)13-19-17(20)16(22-18(19)21)12-15-10-7-6-8-11-15/h6-8,10-12,14H,3-5,9,13H2,1-2H3/b16-12-.
What are the key properties of (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 333.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6006001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).