2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid

C16H12N2O3S — CID 686071

IUPAC2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C16H12N2O3S/c1-9-6-7-10(15(20)21)11(8-9)14(19)18-16-17-12-4-2-3-5-13(12)22-16/h2-8H,1H3,(H,20,21)(H,17,18,19)
InChIKeySPAPZNDSAFQDPD-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.56
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid

2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid (PubChem CID 686071) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid
PubChem CID686071
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C16H12N2O3S/c1-9-6-7-10(15(20)21)11(8-9)14(19)18-16-17-12-4-2-3-5-13(12)22-16/h2-8H,1H3,(H,20,21)(H,17,18,19)
InChIKeySPAPZNDSAFQDPD-UHFFFAOYSA-N
XLogP3.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid?
The IUPAC name of 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid (CID 686071) is 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid?
The InChIKey is SPAPZNDSAFQDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-9-6-7-10(15(20)21)11(8-9)14(19)18-16-17-12-4-2-3-5-13(12)22-16/h2-8H,1H3,(H,20,21)(H,17,18,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid?
2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid has a molecular weight of 312.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylcarbamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 686071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).