(E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide

C17H20N2OS2 — CID 166232180

IUPAC(E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)/C=C/c1cncs1
InChIInChI=1S/C17H20N2OS2/c1-12-9-13(22-17(2,3)4)5-7-15(12)19-16(20)8-6-14-10-18-11-21-14/h5-11H,1-4H3,(H,19,20)/b8-6+
InChIKeyFHLADVXUBTXMIM-SOFGYWHQSA-N
MW332.49 g/mol
LogP4.99
Rot. Bonds4

About (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide

(E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide (PubChem CID 166232180) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
PubChem CID166232180
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name(E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide
SMILESCc1cc(SC(C)(C)C)ccc1NC(=O)/C=C/c1cncs1
InChIInChI=1S/C17H20N2OS2/c1-12-9-13(22-17(2,3)4)5-7-15(12)19-16(20)8-6-14-10-18-11-21-14/h5-11H,1-4H3,(H,19,20)/b8-6+
InChIKeyFHLADVXUBTXMIM-SOFGYWHQSA-N
XLogP4.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide (CID 166232180) is (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide is Cc1cc(SC(C)(C)C)ccc1NC(=O)/C=C/c1cncs1.
What is the InChIKey of (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide?
The InChIKey is FHLADVXUBTXMIM-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-12-9-13(22-17(2,3)4)5-7-15(12)19-16(20)8-6-14-10-18-11-21-14/h5-11H,1-4H3,(H,19,20)/b8-6+.
What are the key properties of (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide?
(E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide has a molecular weight of 332.49 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-tert-butylsulfanyl-2-methylphenyl)-3-(1,3-thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 166232180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).