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

C31H22Cl2N2O3S — CID 71534961

IUPAC5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C31H22Cl2N2O3S/c1-18(19-5-3-2-4-6-19)34-29(36)21-9-7-20(8-10-21)24-13-11-23(15-25(24)31(37)38)30-35-28(17-39-30)22-12-14-26(32)27(33)16-22/h2-18H,1H3,(H,34,36)(H,37,38)
InChIKeyNJVJKWJPINHWAL-UHFFFAOYSA-N
MW573.50 g/mol
LogP8.64
Rot. Bonds7

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

5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid (PubChem CID 71534961) 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-(1-phenylethylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid
PubChem CID71534961
Molecular FormulaC31H22Cl2N2O3S
Molecular Weight573.50 g/mol
Exact Mass572.07
IUPAC Name5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C31H22Cl2N2O3S/c1-18(19-5-3-2-4-6-19)34-29(36)21-9-7-20(8-10-21)24-13-11-23(15-25(24)31(37)38)30-35-28(17-39-30)22-12-14-26(32)27(33)16-22/h2-18H,1H3,(H,34,36)(H,37,38)
InChIKeyNJVJKWJPINHWAL-UHFFFAOYSA-N
XLogP8.64
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 58.64
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-(1-phenylethylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid (CID 71534961) is 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid is CC(NC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid?
The InChIKey is NJVJKWJPINHWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N2O3S/c1-18(19-5-3-2-4-6-19)34-29(36)21-9-7-20(8-10-21)24-13-11-23(15-25(24)31(37)38)30-35-28(17-39-30)22-12-14-26(32)27(33)16-22/h2-18H,1H3,(H,34,36)(H,37,38).
What are the key properties of 5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid?
5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[4-(1-phenylethylcarbamoyl)phenyl]benzoic acid has a molecular weight of 573.50 g/mol, XLogP of 8.64, 7 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-(1-phenylethylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 71534961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).