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

C24H15Cl2NO3S — CID 86679858

IUPAC2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC(=O)c1cccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1
InChIInChI=1S/C24H15Cl2NO3S/c1-13(28)14-3-2-4-15(9-14)18-7-5-17(10-19(18)24(29)30)23-27-22(12-31-23)16-6-8-20(25)21(26)11-16/h2-12H,1H3,(H,29,30)
InChIKeyZSOIGTJLJKTWBD-UHFFFAOYSA-N
MW468.36 g/mol
LogP7.35
Rot. Bonds5

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

2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 86679858) has the molecular formula C24H15Cl2NO3S and a molecular weight of 468.36 g/mol. Its IUPAC name is 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID86679858
Molecular FormulaC24H15Cl2NO3S
Molecular Weight468.36 g/mol
Exact Mass467.01
IUPAC Name2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESCC(=O)c1cccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1
InChIInChI=1S/C24H15Cl2NO3S/c1-13(28)14-3-2-4-15(9-14)18-7-5-17(10-19(18)24(29)30)23-27-22(12-31-23)16-6-8-20(25)21(26)11-16/h2-12H,1H3,(H,29,30)
InChIKeyZSOIGTJLJKTWBD-UHFFFAOYSA-N
XLogP7.35
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 86679858) is 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is CC(=O)c1cccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)c1.
What is the InChIKey of 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is ZSOIGTJLJKTWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2NO3S/c1-13(28)14-3-2-4-15(9-14)18-7-5-17(10-19(18)24(29)30)23-27-22(12-31-23)16-6-8-20(25)21(26)11-16/h2-12H,1H3,(H,29,30).
What are the key properties of 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 468.36 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 86679858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).