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

C39H37Br3Cl4N6O4S2 — CID 167607155

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

2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 167607155) has the molecular formula C39H37Br3Cl4N6O4S2 and a molecular weight of 1099.42 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
• PubChem CID: 167607155
• Molecular Formula: C39H37Br3Cl4N6O4S2
• Molecular Weight: 1099.42 g/mol
• Exact Mass: 1093.86
• IUPAC Name: 2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
• SMILES: C.CC(C)c1sc(Br)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1
• InChI: InChI=1S/C19H16BrCl2N3O2S.C12H10BrCl2NS.C7H7BrN2O2.CH4/c1-9(2)16-15(10-4-5-13(21)14(22)6-10)24-19(28-16)25-17-12(18(26)27-3)7-11(20)8-23-17;1-6(2)11-10(16-12(13)17-11)7-3-4-8(14)9(15)5-7;1-12-7(11)5-2-4(8)3-10-6(5)9;/h4-9H,1-3H3,(H,23,24,25);3-6H,1-2H3;2-3H,1H3,(H2,9,10);1H4
• InChIKey: KNONZBWSFQRBOU-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.42
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 167607155) is 2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

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

The canonical SMILES for 2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is C.CC(C)c1sc(Br)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.

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

The InChIKey is KNONZBWSFQRBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2N3O2S.C12H10BrCl2NS.C7H7BrN2O2.CH4/c1-9(2)16-15(10-4-5-13(21)14(22)6-10)24-19(28-16)25-17-12(18(26)27-3)7-11(20)8-23-17;1-6(2)11-10(16-12(13)17-11)7-3-4-8(14)9(15)5-7;1-12-7(11)5-2-4(8)3-10-6(5)9;/h4-9H,1-3H3,(H,23,24,25);3-6H,1-2H3;2-3H,1H3,(H2,9,10);1H4.

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

2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 1099.42 g/mol, XLogP of 14.78, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazole;methane;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 167607155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).