(4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

C12H11NOS2 — CID 750518

IUPAC(4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C/c2ccccc2C)C(=O)S1
InChIInChI=1S/C12H11NOS2/c1-8-5-3-4-6-9(8)7-10-11(14)16-12(13-10)15-2/h3-7H,1-2H3/b10-7+
InChIKeyDBAXXEARRKRTJB-JXMROGBWSA-N
MW249.36 g/mol
LogP3.33
Rot. Bonds1

About (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one

(4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (PubChem CID 750518) has the molecular formula C12H11NOS2 and a molecular weight of 249.36 g/mol. Its IUPAC name is (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
PubChem CID750518
Molecular FormulaC12H11NOS2
Molecular Weight249.36 g/mol
Exact Mass249.03
IUPAC Name(4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
SMILESCSC1=N/C(=C/c2ccccc2C)C(=O)S1
InChIInChI=1S/C12H11NOS2/c1-8-5-3-4-6-9(8)7-10-11(14)16-12(13-10)15-2/h3-7H,1-2H3/b10-7+
InChIKeyDBAXXEARRKRTJB-JXMROGBWSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one (CID 750518) is (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is CSC1=N/C(=C/c2ccccc2C)C(=O)S1.
What is the InChIKey of (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
The InChIKey is DBAXXEARRKRTJB-JXMROGBWSA-N. The full InChI is InChI=1S/C12H11NOS2/c1-8-5-3-4-6-9(8)7-10-11(14)16-12(13-10)15-2/h3-7H,1-2H3/b10-7+.
What are the key properties of (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one?
(4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one has a molecular weight of 249.36 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 750518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).