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

C24H17N3O4S — CID 1252566

IUPAC2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
SMILESO=C(Nc1nccs1)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H17N3O4S/c28-21(27-24-25-13-14-32-24)15-9-11-16(12-10-15)26-22(29)19-7-3-1-5-17(19)18-6-2-4-8-20(18)23(30)31/h1-14H,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyXQBXQMIAEXFFNF-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.01
Rot. Bonds6

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

2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid (PubChem CID 1252566) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
PubChem CID1252566
Molecular FormulaC24H17N3O4S
Molecular Weight443.48 g/mol
Exact Mass443.09
IUPAC Name2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid
SMILESO=C(Nc1nccs1)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H17N3O4S/c28-21(27-24-25-13-14-32-24)15-9-11-16(12-10-15)26-22(29)19-7-3-1-5-17(19)18-6-2-4-8-20(18)23(30)31/h1-14H,(H,26,29)(H,30,31)(H,25,27,28)
InChIKeyXQBXQMIAEXFFNF-UHFFFAOYSA-N
XLogP5.01
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid (CID 1252566) is 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid is O=C(Nc1nccs1)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is XQBXQMIAEXFFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S/c28-21(27-24-25-13-14-32-24)15-9-11-16(12-10-15)26-22(29)19-7-3-1-5-17(19)18-6-2-4-8-20(18)23(30)31/h1-14H,(H,26,29)(H,30,31)(H,25,27,28).
What are the key properties of 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid?
2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 443.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 1252566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).