2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

C27H17Cl2F3N6O2S — CID 89230533

About 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide

2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 89230533) has the molecular formula C27H17Cl2F3N6O2S and a molecular weight of 617.44 g/mol. Its IUPAC name is 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 89230533
• Molecular Formula: C27H17Cl2F3N6O2S
• Molecular Weight: 617.44 g/mol
• Exact Mass: 616.05
• IUPAC Name: 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(Nc3nc(Cl)cc(Cl)n3)sc2c1
• InChI: InChI=1S/C27H17Cl2F3N6O2S/c1-13-5-7-17(33-23(39)14-3-2-4-16(9-14)27(30,31)32)11-19(13)34-24(40)15-6-8-18-20(10-15)41-26(35-18)38-25-36-21(28)12-22(29)37-25/h2-12H,1H3,(H,33,39)(H,34,40)(H,35,36,37,38)
• InChIKey: NZRBYXZRQKIEOK-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 108.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.44
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide (CID 89230533) is 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2nc(Nc3nc(Cl)cc(Cl)n3)sc2c1.

What is the InChIKey of 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is NZRBYXZRQKIEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F3N6O2S/c1-13-5-7-17(33-23(39)14-3-2-4-16(9-14)27(30,31)32)11-19(13)34-24(40)15-6-8-18-20(10-15)41-26(35-18)38-25-36-21(28)12-22(29)37-25/h2-12H,1H3,(H,33,39)(H,34,40)(H,35,36,37,38).

What are the key properties of 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide?

2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 617.44 g/mol, XLogP of 7.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,6-dichloropyrimidin-2-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 89230533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).