2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone

C31H27Cl2F2N5OS — CID 159139712

About 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone

2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone (PubChem CID 159139712) has the molecular formula C31H27Cl2F2N5OS and a molecular weight of 626.56 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone
• PubChem CID: 159139712
• Molecular Formula: C31H27Cl2F2N5OS
• Molecular Weight: 626.56 g/mol
• Exact Mass: 625.13
• IUPAC Name: 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone
• SMILES: Cc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F.Cc1cccc(C(=O)Cc2ccnc(Cl)n2)c1F
• InChI: InChI=1S/C18H17ClFN3S.C13H10ClFN2O/c1-10-6-5-7-11(13(10)20)14-15(12-8-9-21-17(19)22-12)24-16(23-14)18(2,3)4;1-8-3-2-4-10(12(8)15)11(18)7-9-5-6-16-13(14)17-9/h5-9H,1-4H3;2-6H,7H2,1H3
• InChIKey: KHYFZPXSUQYHSQ-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 81.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone?

The IUPAC name of 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone (CID 159139712) is 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone.

What is the SMILES notation for 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone?

The canonical SMILES for 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone is Cc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Cl)n2)c1F.Cc1cccc(C(=O)Cc2ccnc(Cl)n2)c1F.

What is the InChIKey of 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone?

The InChIKey is KHYFZPXSUQYHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3S.C13H10ClFN2O/c1-10-6-5-7-11(13(10)20)14-15(12-8-9-21-17(19)22-12)24-16(23-14)18(2,3)4;1-8-3-2-4-10(12(8)15)11(18)7-9-5-6-16-13(14)17-9/h5-9H,1-4H3;2-6H,7H2,1H3.

What are the key properties of 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone?

2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone has a molecular weight of 626.56 g/mol, XLogP of 8.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-(2-chloropyrimidin-4-yl)-4-(2-fluoro-3-methylphenyl)-1,3-thiazole;2-(2-chloropyrimidin-4-yl)-1-(2-fluoro-3-methylphenyl)ethanone is sourced from PubChem (CID 159139712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).