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

C42H41Br3Cl4N6O4S2 — CID 167640700

IUPAC2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCC(C)CCc1sc(Br)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1
InChIInChI=1S/C21H20BrCl2N3O2S.C14H14BrCl2NS.C7H7BrN2O2/c1-11(2)4-7-17-18(12-5-6-15(23)16(24)8-12)26-21(30-17)27-19-14(20(28)29-3)9-13(22)10-25-19;1-8(2)3-6-12-13(18-14(15)19-12)9-4-5-10(16)11(17)7-9;1-12-7(11)5-2-4(8)3-10-6(5)9/h5-6,8-11H,4,7H2,1-3H3,(H,25,26,27);4-5,7-8H,3,6H2,1-2H3;2-3H,1H3,(H2,9,10)
InChIKeyPCXJXXYUBUKNQN-UHFFFAOYSA-N
MW1139.49 g/mol
LogP15.07
Rot. Bonds12

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

2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 167640700) has the molecular formula C42H41Br3Cl4N6O4S2 and a molecular weight of 1139.49 g/mol. Its IUPAC name is 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID167640700
Molecular FormulaC42H41Br3Cl4N6O4S2
Molecular Weight1139.49 g/mol
Exact Mass1133.89
IUPAC Name2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCC(C)CCc1sc(Br)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1
InChIInChI=1S/C21H20BrCl2N3O2S.C14H14BrCl2NS.C7H7BrN2O2/c1-11(2)4-7-17-18(12-5-6-15(23)16(24)8-12)26-21(30-17)27-19-14(20(28)29-3)9-13(22)10-25-19;1-8(2)3-6-12-13(18-14(15)19-12)9-4-5-10(16)11(17)7-9;1-12-7(11)5-2-4(8)3-10-6(5)9/h5-6,8-11H,4,7H2,1-3H3,(H,25,26,27);4-5,7-8H,3,6H2,1-2H3;2-3H,1H3,(H2,9,10)
InChIKeyPCXJXXYUBUKNQN-UHFFFAOYSA-N
XLogP15.07
TPSA142.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.49
LogP ≤ 515.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 167640700) is 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is CC(C)CCc1sc(Br)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(Br)cnc1N.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1.
What is the InChIKey of 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is PCXJXXYUBUKNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2N3O2S.C14H14BrCl2NS.C7H7BrN2O2/c1-11(2)4-7-17-18(12-5-6-15(23)16(24)8-12)26-21(30-17)27-19-14(20(28)29-3)9-13(22)10-25-19;1-8(2)3-6-12-13(18-14(15)19-12)9-4-5-10(16)11(17)7-9;1-12-7(11)5-2-4(8)3-10-6(5)9/h5-6,8-11H,4,7H2,1-3H3,(H,25,26,27);4-5,7-8H,3,6H2,1-2H3;2-3H,1H3,(H2,9,10).
What are the key properties of 2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
2-bromo-4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 1139.49 g/mol, XLogP of 15.07, 12 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-(3-methylbutyl)-1,3-thiazole;methyl 2-amino-5-bromopyridine-3-carboxylate;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 167640700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).