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

C40H39Br3Cl2N6O4S2 — CID 167558472

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

2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 167558472) has the molecular formula C40H39Br3Cl2N6O4S2 and a molecular weight of 1042.54 g/mol. Its IUPAC name is 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
• PubChem CID: 167558472
• Molecular Formula: C40H39Br3Cl2N6O4S2
• Molecular Weight: 1042.54 g/mol
• Exact Mass: 1037.94
• IUPAC Name: 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
• SMILES: COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(C)c2)c(C(C)C)s1.Cc1cc(-c2nc(Br)sc2C(C)C)ccc1Cl
• InChI: InChI=1S/C20H19BrClN3O2S.C13H13BrClNS.C7H7BrN2O2/c1-10(2)17-16(12-5-6-15(22)11(3)7-12)24-20(28-17)25-18-14(19(26)27-4)8-13(21)9-23-18;1-7(2)12-11(16-13(14)17-12)9-4-5-10(15)8(3)6-9;1-12-7(11)5-2-4(8)3-10-6(5)9/h5-10H,1-4H3,(H,23,24,25);4-7H,1-3H3;2-3H,1H3,(H2,9,10)
• InChIKey: DIBNLIXTIPACFL-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.54
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 167558472) is 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

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

The canonical SMILES for 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(C)c2)c(C(C)C)s1.Cc1cc(-c2nc(Br)sc2C(C)C)ccc1Cl.

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

The InChIKey is DIBNLIXTIPACFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2S.C13H13BrClNS.C7H7BrN2O2/c1-10(2)17-16(12-5-6-15(22)11(3)7-12)24-20(28-17)25-18-14(19(26)27-4)8-13(21)9-23-18;1-7(2)12-11(16-13(14)17-12)9-4-5-10(15)8(3)6-9;1-12-7(11)5-2-4(8)3-10-6(5)9/h5-10H,1-4H3,(H,23,24,25);4-7H,1-3H3;2-3H,1H3,(H2,9,10).

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

2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 1042.54 g/mol, XLogP of 13.45, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 167558472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).