5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C12H11NOS2 — CID 134376936

IUPAC5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=C1SC(=S)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C12H11NOS2/c1-8(10-6-4-3-5-7-10)13-11(14)9(2)16-12(13)15/h3-8H,2H2,1H3
InChIKeyZIPXYZOGHCHMJT-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.12
Rot. Bonds2

About 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 134376936) has the molecular formula C12H11NOS2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID134376936
Molecular FormulaC12H11NOS2
Molecular Weight249.36 g/mol
Exact Mass249.03
IUPAC Name5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=C1SC(=S)N(C(C)c2ccccc2)C1=O
InChIInChI=1S/C12H11NOS2/c1-8(10-6-4-3-5-7-10)13-11(14)9(2)16-12(13)15/h3-8H,2H2,1H3
InChIKeyZIPXYZOGHCHMJT-UHFFFAOYSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.12
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-[(1R)-1-phenylethyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 6981609
3-(1-phenylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2874018
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179
(5Z)-5-[(2-bromophenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963157
(5E)-5-[(4-fluorophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2042422
(5Z)-5-(furan-2-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963140
2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 43861766
(5E)-5-(naphthalen-1-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131925
(5Z)-5-[(3-hydroxyphenyl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7317845
5-[(3,4-dichlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5214658
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40963134

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 134376936) is 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is C=C1SC(=S)N(C(C)c2ccccc2)C1=O.
What is the InChIKey of 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZIPXYZOGHCHMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS2/c1-8(10-6-4-3-5-7-10)13-11(14)9(2)16-12(13)15/h3-8H,2H2,1H3.
What are the key properties of 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 249.36 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 134376936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).