2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid

C23H16N2O3S — CID 2501120

IUPAC2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H16N2O3S/c26-21(18-8-4-5-9-19(18)23(27)28)24-17-12-10-15(11-13-17)20-14-29-22(25-20)16-6-2-1-3-7-16/h1-14H,(H,24,26)(H,27,28)
InChIKeyIHRYZMMCMOEDAV-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.43
Rot. Bonds5

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

2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid (PubChem CID 2501120) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid
PubChem CID2501120
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H16N2O3S/c26-21(18-8-4-5-9-19(18)23(27)28)24-17-12-10-15(11-13-17)20-14-29-22(25-20)16-6-2-1-3-7-16/h1-14H,(H,24,26)(H,27,28)
InChIKeyIHRYZMMCMOEDAV-UHFFFAOYSA-N
XLogP5.43
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid (CID 2501120) is 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid?
The InChIKey is IHRYZMMCMOEDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c26-21(18-8-4-5-9-19(18)23(27)28)24-17-12-10-15(11-13-17)20-14-29-22(25-20)16-6-2-1-3-7-16/h1-14H,(H,24,26)(H,27,28).
What are the key properties of 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid?
2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid has a molecular weight of 400.46 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 2501120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).