4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine

C27H26ClFN2OS — CID 162388281

About 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine (PubChem CID 162388281) has the molecular formula C27H26ClFN2OS and a molecular weight of 481.04 g/mol. Its IUPAC name is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
• PubChem CID: 162388281
• Molecular Formula: C27H26ClFN2OS
• Molecular Weight: 481.04 g/mol
• Exact Mass: 480.14
• IUPAC Name: 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine
• SMILES: C#CCN(/C(=C/C1CC1)c1ccc(C)c(F)c1)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1
• InChI: InChI=1S/C27H26ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12-15,19H,8-9,11H2,2-5H3/b24-13+
• InChIKey: FCQOCLFNAOBEMZ-ZMOGYAJESA-N
• XLogP: 7.43
• TPSA: 25.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.04
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?

The IUPAC name of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine (CID 162388281) is 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?

The canonical SMILES for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine is C#CCN(/C(=C/C1CC1)c1ccc(C)c(F)c1)c1nc(-c2cc(C)c(OC)cc2Cl)c(C)s1.

What is the InChIKey of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?

The InChIKey is FCQOCLFNAOBEMZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C27H26ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12-15,19H,8-9,11H2,2-5H3/b24-13+.

What are the key properties of 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine?

4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine has a molecular weight of 481.04 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(E)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethenyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine is sourced from PubChem (CID 162388281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).