(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H15NO2S2 — CID 1319990

IUPAC(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C17H15NO2S2/c1-2-12-5-7-13(8-6-12)10-15-16(19)18(17(21)22-15)11-14-4-3-9-20-14/h3-10H,2,11H2,1H3/b15-10+
InChIKeyVJWVREWKTDRZNT-XNTDXEJSSA-N
MW329.45 g/mol
LogP4.24
Rot. Bonds4

About (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1319990) has the molecular formula C17H15NO2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1319990
Molecular FormulaC17H15NO2S2
Molecular Weight329.45 g/mol
Exact Mass329.05
IUPAC Name(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C17H15NO2S2/c1-2-12-5-7-13(8-6-12)10-15-16(19)18(17(21)22-15)11-14-4-3-9-20-14/h3-10H,2,11H2,1H3/b15-10+
InChIKeyVJWVREWKTDRZNT-XNTDXEJSSA-N
XLogP4.24
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyl)-5-[(4-methylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1303629
3-benzyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914071
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
3-ethyl-5-[(4-ethylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587575
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1298475
3-(furan-2-ylmethyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4587547
(5Z)-3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1290545
3-(furan-2-ylmethyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2928154
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281310
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136310
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6205018
N-[2,2,2-trichloro-1-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]ethyl]acetamide
CID 21178634

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1319990) is (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VJWVREWKTDRZNT-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H15NO2S2/c1-2-12-5-7-13(8-6-12)10-15-16(19)18(17(21)22-15)11-14-4-3-9-20-14/h3-10H,2,11H2,1H3/b15-10+.
What are the key properties of (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1319990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).