5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H21NOS2 — CID 3545708

IUPAC5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S
InChIInChI=1S/C18H21NOS2/c1-2-3-4-8-14-19-17(20)16(22-18(19)21)13-9-12-15-10-6-5-7-11-15/h5-7,9-13H,2-4,8,14H2,1H3
InChIKeyUTGZGCBHAGJKJA-UHFFFAOYSA-N
MW331.51 g/mol
LogP5.02
Rot. Bonds7

About 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3545708) has the molecular formula C18H21NOS2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3545708
Molecular FormulaC18H21NOS2
Molecular Weight331.51 g/mol
Exact Mass331.11
IUPAC Name5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S
InChIInChI=1S/C18H21NOS2/c1-2-3-4-8-14-19-17(20)16(22-18(19)21)13-9-12-15-10-6-5-7-11-15/h5-7,9-13H,2-4,8,14H2,1H3
InChIKeyUTGZGCBHAGJKJA-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149
5-cinnamylidene-3-[6-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4629427
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
3-[4-oxo-5-[3-(4-pentylphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57113395
ethyl 2-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetate
CID 1383933
2-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoylamino]hexanoic acid
CID 4763153
5-cinnamylidene-3-[4-[4-[3-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4760309
(5Z)-3-(4-oxo-4-phenothiazin-10-ylbutyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204715
(5Z)-3-[3-oxo-3-[4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6204608
2-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 2188140
(5Z)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6387947
4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide
CID 1396291

Frequently Asked Questions

What is the IUPAC name of 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3545708) is 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCN1C(=O)C(=CC=Cc2ccccc2)SC1=S.
What is the InChIKey of 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UTGZGCBHAGJKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS2/c1-2-3-4-8-14-19-17(20)16(22-18(19)21)13-9-12-15-10-6-5-7-11-15/h5-7,9-13H,2-4,8,14H2,1H3.
What are the key properties of 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 331.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3545708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).