2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C40H33BrCl4F6N6O4S2 — CID 167626520

About 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 167626520) has the molecular formula C40H33BrCl4F6N6O4S2 and a molecular weight of 1061.58 g/mol. Its IUPAC name is 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 167626520
• Molecular Formula: C40H33BrCl4F6N6O4S2
• Molecular Weight: 1061.58 g/mol
• Exact Mass: 1057.98
• IUPAC Name: 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: CC(C)c1sc(Br)nc1-c1ccc(Cl)cc1Cl.COC(=O)c1cc(C(F)(F)F)cnc1N.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)cc2Cl)c(C(C)C)s1
• InChI: InChI=1S/C20H16Cl2F3N3O2S.C12H10BrCl2NS.C8H7F3N2O2/c1-9(2)16-15(12-5-4-11(21)7-14(12)22)27-19(31-16)28-17-13(18(29)30-3)6-10(8-26-17)20(23,24)25;1-6(2)11-10(16-12(13)17-11)8-4-3-7(14)5-9(8)15;1-15-7(14)5-2-4(8(9,10)11)3-13-6(5)12/h4-9H,1-3H3,(H,26,27,28);3-6H,1-2H3;2-3H,1H3,(H2,12,13)
• InChIKey: NEGLYLDBRRHMJH-UHFFFAOYSA-N
• XLogP: 14.66
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.58
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 167626520) is 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is CC(C)c1sc(Br)nc1-c1ccc(Cl)cc1Cl.COC(=O)c1cc(C(F)(F)F)cnc1N.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)cc2Cl)c(C(C)C)s1.

What is the InChIKey of 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is NEGLYLDBRRHMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2S.C12H10BrCl2NS.C8H7F3N2O2/c1-9(2)16-15(12-5-4-11(21)7-14(12)22)27-19(31-16)28-17-13(18(29)30-3)6-10(8-26-17)20(23,24)25;1-6(2)11-10(16-12(13)17-11)8-4-3-7(14)5-9(8)15;1-15-7(14)5-2-4(8(9,10)11)3-13-6(5)12/h4-9H,1-3H3,(H,26,27,28);3-6H,1-2H3;2-3H,1H3,(H2,12,13).

What are the key properties of 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?

2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1061.58 g/mol, XLogP of 14.66, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[4-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 167626520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).