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

C31H22Cl2N2O3S — CID 71534957

IUPAC5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid
SMILESO=C(NCCc1ccccc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1
InChIInChI=1S/C31H22Cl2N2O3S/c32-26-13-11-22(17-27(26)33)28-18-39-30(35-28)23-10-12-24(25(16-23)31(37)38)20-6-8-21(9-7-20)29(36)34-15-14-19-4-2-1-3-5-19/h1-13,16-18H,14-15H2,(H,34,36)(H,37,38)
InChIKeyNAYOHIXUMXMHKW-UHFFFAOYSA-N
MW573.50 g/mol
LogP8.12
Rot. Bonds8

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

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid (PubChem CID 71534957) has the molecular formula C31H22Cl2N2O3S and a molecular weight of 573.50 g/mol. Its IUPAC name is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid
PubChem CID71534957
Molecular FormulaC31H22Cl2N2O3S
Molecular Weight573.50 g/mol
Exact Mass572.07
IUPAC Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid
SMILESO=C(NCCc1ccccc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1
InChIInChI=1S/C31H22Cl2N2O3S/c32-26-13-11-22(17-27(26)33)28-18-39-30(35-28)23-10-12-24(25(16-23)31(37)38)20-6-8-21(9-7-20)29(36)34-15-14-19-4-2-1-3-5-19/h1-13,16-18H,14-15H2,(H,34,36)(H,37,38)
InChIKeyNAYOHIXUMXMHKW-UHFFFAOYSA-N
XLogP8.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid (CID 71534957) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid is O=C(NCCc1ccccc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid?
The InChIKey is NAYOHIXUMXMHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N2O3S/c32-26-13-11-22(17-27(26)33)28-18-39-30(35-28)23-10-12-24(25(16-23)31(37)38)20-6-8-21(9-7-20)29(36)34-15-14-19-4-2-1-3-5-19/h1-13,16-18H,14-15H2,(H,34,36)(H,37,38).
What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid?
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid has a molecular weight of 573.50 g/mol, XLogP of 8.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(2-phenylethylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 71534957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).