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

C30H20Cl2N2O3S — CID 71534958

IUPAC2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(NCc1ccccc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1
InChIInChI=1S/C30H20Cl2N2O3S/c31-25-13-11-21(15-26(25)32)27-17-38-29(34-27)22-10-12-23(24(14-22)30(36)37)19-6-8-20(9-7-19)28(35)33-16-18-4-2-1-3-5-18/h1-15,17H,16H2,(H,33,35)(H,36,37)
InChIKeyOEOMDVPDDSABLE-UHFFFAOYSA-N
MW559.47 g/mol
LogP8.08
Rot. Bonds7

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

2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (PubChem CID 71534958) has the molecular formula C30H20Cl2N2O3S and a molecular weight of 559.47 g/mol. Its IUPAC name is 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
PubChem CID71534958
Molecular FormulaC30H20Cl2N2O3S
Molecular Weight559.47 g/mol
Exact Mass558.06
IUPAC Name2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(NCc1ccccc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1
InChIInChI=1S/C30H20Cl2N2O3S/c31-25-13-11-21(15-26(25)32)27-17-38-29(34-27)22-10-12-23(24(14-22)30(36)37)19-6-8-20(9-7-19)28(35)33-16-18-4-2-1-3-5-18/h1-15,17H,16H2,(H,33,35)(H,36,37)
InChIKeyOEOMDVPDDSABLE-UHFFFAOYSA-N
XLogP8.08
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.47
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid (CID 71534958) is 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is O=C(NCc1ccccc1)c1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is OEOMDVPDDSABLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N2O3S/c31-25-13-11-21(15-26(25)32)27-17-38-29(34-27)22-10-12-23(24(14-22)30(36)37)19-6-8-20(9-7-19)28(35)33-16-18-4-2-1-3-5-18/h1-15,17H,16H2,(H,33,35)(H,36,37).
What are the key properties of 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid?
2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 559.47 g/mol, XLogP of 8.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylcarbamoyl)phenyl]-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 71534958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).