(5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H11NO3S2 — CID 6136541

IUPAC(5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(N2C(=O)/C(=C\c3ccco3)SC2=S)c1
InChIInChI=1S/C16H11NO3S2/c1-10(18)11-4-2-5-12(8-11)17-15(19)14(22-16(17)21)9-13-6-3-7-20-13/h2-9H,1H3/b14-9+
InChIKeyRNMJETKTKLOIIB-NTEUORMPSA-N
MW329.40 g/mol
LogP3.89
Rot. Bonds3

About (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6136541) has the molecular formula C16H11NO3S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6136541
Molecular FormulaC16H11NO3S2
Molecular Weight329.40 g/mol
Exact Mass329.02
IUPAC Name(5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(=O)c1cccc(N2C(=O)/C(=C\c3ccco3)SC2=S)c1
InChIInChI=1S/C16H11NO3S2/c1-10(18)11-4-2-5-12(8-11)17-15(19)14(22-16(17)21)9-13-6-3-7-20-13/h2-9H,1H3/b14-9+
InChIKeyRNMJETKTKLOIIB-NTEUORMPSA-N
XLogP3.89
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.89
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

(5Z)-5-(furan-2-ylmethylidene)-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2297106
3-(3-acetylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514305
5-(furan-2-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1356617
methyl 4-[[3-(3-acetylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4514932
(5Z)-3-(3-acetylphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528392
(5Z)-3-(3-acetylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528124
(5Z)-3-(4-ethylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2191779
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2892255
3-[(5E)-5-(1-benzofuran-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 24582719
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761979
(5Z)-5-[(Z)-3-(furan-2-yl)-2-methylprop-2-enylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1318222
(5Z)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351730

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6136541) is (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(=O)c1cccc(N2C(=O)/C(=C\c3ccco3)SC2=S)c1.
What is the InChIKey of (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RNMJETKTKLOIIB-NTEUORMPSA-N. The full InChI is InChI=1S/C16H11NO3S2/c1-10(18)11-4-2-5-12(8-11)17-15(19)14(22-16(17)21)9-13-6-3-7-20-13/h2-9H,1H3/b14-9+.
What are the key properties of (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.40 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-acetylphenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6136541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).