methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

C20H18BrCl2N3O2S — CID 166023298

IUPACmethyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/C20H18BrCl2N3O2S/c1-10(2)6-16-17(11-4-5-14(22)15(23)7-11)25-20(29-16)26-18-13(19(27)28-3)8-12(21)9-24-18/h4-5,7-10H,6H2,1-3H3,(H,24,25,26)
InChIKeyQRPGLSDJFSJJKA-UHFFFAOYSA-N
MW515.26 g/mol
LogP7.00
Rot. Bonds6

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

methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 166023298) has the molecular formula C20H18BrCl2N3O2S and a molecular weight of 515.26 g/mol. Its IUPAC name is methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID166023298
Molecular FormulaC20H18BrCl2N3O2S
Molecular Weight515.26 g/mol
Exact Mass512.97
IUPAC Namemethyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1
InChIInChI=1S/C20H18BrCl2N3O2S/c1-10(2)6-16-17(11-4-5-14(22)15(23)7-11)25-20(29-16)26-18-13(19(27)28-3)8-12(21)9-24-18/h4-5,7-10H,6H2,1-3H3,(H,24,25,26)
InChIKeyQRPGLSDJFSJJKA-UHFFFAOYSA-N
XLogP7.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.26
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 166023298) is methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(C)C)s1.
What is the InChIKey of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is QRPGLSDJFSJJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N3O2S/c1-10(2)6-16-17(11-4-5-14(22)15(23)7-11)25-20(29-16)26-18-13(19(27)28-3)8-12(21)9-24-18/h4-5,7-10H,6H2,1-3H3,(H,24,25,26).
What are the key properties of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 515.26 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 166023298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).