(5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C18H19NOS2 — CID 7012027

IUPAC(5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=Cc1ccccc1)/C=C1/SC(=S)N(C2CCCC2)C1=O
InChIInChI=1S/C18H19NOS2/c1-13(11-14-7-3-2-4-8-14)12-16-17(20)19(18(21)22-16)15-9-5-6-10-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3/b13-11?,16-12+
InChIKeyAJANDBWAKFPITG-AZKJRCQVSA-N
MW329.49 g/mol
LogP4.78
Rot. Bonds3

About (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7012027) has the molecular formula C18H19NOS2 and a molecular weight of 329.49 g/mol. Its IUPAC name is (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7012027
Molecular FormulaC18H19NOS2
Molecular Weight329.49 g/mol
Exact Mass329.09
IUPAC Name(5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=Cc1ccccc1)/C=C1/SC(=S)N(C2CCCC2)C1=O
InChIInChI=1S/C18H19NOS2/c1-13(11-14-7-3-2-4-8-14)12-16-17(20)19(18(21)22-16)15-9-5-6-10-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3/b13-11?,16-12+
InChIKeyAJANDBWAKFPITG-AZKJRCQVSA-N
XLogP4.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.78
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-cyclohexyl-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842619
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948
N-cyclopentyl-4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531647
N-cyclopentyl-4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4760355
3-cyclohexyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4033615
(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6531739
(5Z)-3-(3-hydroxypropyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409314
(5Z)-3-(2,6-dimethylphenyl)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838989
(5E)-3-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
(5Z)-3-(2-fluorophenyl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1417314
(5Z)-3-[(3-hydroxyoxiran-2-yl)methyl]-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 163689616
3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3121270

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7012027) is (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=Cc1ccccc1)/C=C1/SC(=S)N(C2CCCC2)C1=O.
What is the InChIKey of (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is AJANDBWAKFPITG-AZKJRCQVSA-N. The full InChI is InChI=1S/C18H19NOS2/c1-13(11-14-7-3-2-4-8-14)12-16-17(20)19(18(21)22-16)15-9-5-6-10-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3/b13-11?,16-12+.
What are the key properties of (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclopentyl-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7012027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).