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

C21H20BrCl2N3O2S — CID 156849161

IUPACmethyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1
InChIInChI=1S/C21H20BrCl2N3O2S/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/h5-6,8-11H,4,7H2,1-3H3,(H,25,26,27)
InChIKeyRJGJWELOERWKNC-UHFFFAOYSA-N
MW529.29 g/mol
LogP7.39
Rot. Bonds7

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

methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 156849161) has the molecular formula C21H20BrCl2N3O2S and a molecular weight of 529.29 g/mol. Its IUPAC name is methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID156849161
Molecular FormulaC21H20BrCl2N3O2S
Molecular Weight529.29 g/mol
Exact Mass526.98
IUPAC Namemethyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1
InChIInChI=1S/C21H20BrCl2N3O2S/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/h5-6,8-11H,4,7H2,1-3H3,(H,25,26,27)
InChIKeyRJGJWELOERWKNC-UHFFFAOYSA-N
XLogP7.39
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.29
LogP ≤ 57.39
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-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 156849161) is 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 methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1.
What is the InChIKey of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is RJGJWELOERWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2N3O2S/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/h5-6,8-11H,4,7H2,1-3H3,(H,25,26,27).
What are the key properties of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-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 529.29 g/mol, XLogP of 7.39, 7 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-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 156849161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).