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

C25H20Cl2N2O2S — CID 156849045

IUPAC5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid
SMILESCC(C)Cc1sc(-c2ccc(-c3cccnc3)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2N2O2S/c1-14(2)10-22-23(15-6-8-20(26)21(27)12-15)29-24(32-22)16-5-7-18(19(11-16)25(30)31)17-4-3-9-28-13-17/h3-9,11-14H,10H2,1-2H3,(H,30,31)
InChIKeyKMEKSOKUKLGRGG-UHFFFAOYSA-N
MW483.42 g/mol
LogP7.74
Rot. Bonds6

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

5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid (PubChem CID 156849045) has the molecular formula C25H20Cl2N2O2S and a molecular weight of 483.42 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid
PubChem CID156849045
Molecular FormulaC25H20Cl2N2O2S
Molecular Weight483.42 g/mol
Exact Mass482.06
IUPAC Name5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid
SMILESCC(C)Cc1sc(-c2ccc(-c3cccnc3)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2N2O2S/c1-14(2)10-22-23(15-6-8-20(26)21(27)12-15)29-24(32-22)16-5-7-18(19(11-16)25(30)31)17-4-3-9-28-13-17/h3-9,11-14H,10H2,1-2H3,(H,30,31)
InChIKeyKMEKSOKUKLGRGG-UHFFFAOYSA-N
XLogP7.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid (CID 156849045) is 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid is CC(C)Cc1sc(-c2ccc(-c3cccnc3)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid?
The InChIKey is KMEKSOKUKLGRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O2S/c1-14(2)10-22-23(15-6-8-20(26)21(27)12-15)29-24(32-22)16-5-7-18(19(11-16)25(30)31)17-4-3-9-28-13-17/h3-9,11-14H,10H2,1-2H3,(H,30,31).
What are the key properties of 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid?
5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid has a molecular weight of 483.42 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]-2-pyridin-3-ylbenzoic acid is sourced from PubChem (CID 156849045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).