(5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H20N2O2S2 — CID 58432416

IUPAC(5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Cc1ccccn1
InChIInChI=1S/C22H20N2O2S2/c25-19(16-18-11-4-5-14-23-18)12-7-15-24-21(26)20(28-22(24)27)13-6-10-17-8-2-1-3-9-17/h1-6,8-11,13-14H,7,12,15-16H2/b10-6+,20-13-
InChIKeyBNAJHPMWYWXEAY-OJZYNGEUSA-N
MW408.55 g/mol
LogP4.43
Rot. Bonds8

About (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 58432416) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID58432416
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name(5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Cc1ccccn1
InChIInChI=1S/C22H20N2O2S2/c25-19(16-18-11-4-5-14-23-18)12-7-15-24-21(26)20(28-22(24)27)13-6-10-17-8-2-1-3-9-17/h1-6,8-11,13-14H,7,12,15-16H2/b10-6+,20-13-
InChIKeyBNAJHPMWYWXEAY-OJZYNGEUSA-N
XLogP4.43
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-pyridin-2-ylbutanamide
CID 1396291
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
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
5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3545708
(5Z)-3-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149
N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 4760263
(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
N-(4-bromophenyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 5135551
N'-[4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoyl]-4-hydroxybenzohydrazide
CID 4760280
4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 154810590
4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-iodophenyl)butanamide
CID 4760224

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 58432416) is (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Cc1ccccn1.
What is the InChIKey of (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BNAJHPMWYWXEAY-OJZYNGEUSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c25-19(16-18-11-4-5-14-23-18)12-7-15-24-21(26)20(28-22(24)27)13-6-10-17-8-2-1-3-9-17/h1-6,8-11,13-14H,7,12,15-16H2/b10-6+,20-13-.
What are the key properties of (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-oxo-5-pyridin-2-ylpentyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 58432416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).