2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid

C21H14N2O3S — CID 1080186

IUPAC2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H14N2O3S/c24-19(23-21-22-17-11-5-6-12-18(17)27-21)15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(25)26/h1-12H,(H,25,26)(H,22,23,24)
InChIKeyGJHKVYZSTJDPHJ-UHFFFAOYSA-N
MW374.42 g/mol
LogP4.91
Rot. Bonds4

About 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid

2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid (PubChem CID 1080186) has the molecular formula C21H14N2O3S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid
PubChem CID1080186
Molecular FormulaC21H14N2O3S
Molecular Weight374.42 g/mol
Exact Mass374.07
IUPAC Name2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C21H14N2O3S/c24-19(23-21-22-17-11-5-6-12-18(17)27-21)15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(25)26/h1-12H,(H,25,26)(H,22,23,24)
InChIKeyGJHKVYZSTJDPHJ-UHFFFAOYSA-N
XLogP4.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid (CID 1080186) is 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid?
The InChIKey is GJHKVYZSTJDPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O3S/c24-19(23-21-22-17-11-5-6-12-18(17)27-21)15-9-3-1-7-13(15)14-8-2-4-10-16(14)20(25)26/h1-12H,(H,25,26)(H,22,23,24).
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid?
2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid has a molecular weight of 374.42 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 1080186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).