2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid

C20H16BrCl2NO2S — CID 156849580

IUPAC2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC(C)Cc1sc(-c2ccc(Br)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16BrCl2NO2S/c1-10(2)7-17-18(11-4-6-15(22)16(23)9-11)24-19(27-17)12-3-5-14(21)13(8-12)20(25)26/h3-6,8-10H,7H2,1-2H3,(H,25,26)
InChIKeyJAKXYKXKYVHPSA-UHFFFAOYSA-N
MW485.23 g/mol
LogP7.44
Rot. Bonds5

About 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid

2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 156849580) has the molecular formula C20H16BrCl2NO2S and a molecular weight of 485.23 g/mol. Its IUPAC name is 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID156849580
Molecular FormulaC20H16BrCl2NO2S
Molecular Weight485.23 g/mol
Exact Mass482.95
IUPAC Name2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC(C)Cc1sc(-c2ccc(Br)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16BrCl2NO2S/c1-10(2)7-17-18(11-4-6-15(22)16(23)9-11)24-19(27-17)12-3-5-14(21)13(8-12)20(25)26/h3-6,8-10H,7H2,1-2H3,(H,25,26)
InChIKeyJAKXYKXKYVHPSA-UHFFFAOYSA-N
XLogP7.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.23
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid (CID 156849580) is 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid is CC(C)Cc1sc(-c2ccc(Br)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is JAKXYKXKYVHPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2NO2S/c1-10(2)7-17-18(11-4-6-15(22)16(23)9-11)24-19(27-17)12-3-5-14(21)13(8-12)20(25)26/h3-6,8-10H,7H2,1-2H3,(H,25,26).
What are the key properties of 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid?
2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 485.23 g/mol, XLogP of 7.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 156849580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).