2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid

C21H22N2O4S — CID 146478449

IUPAC2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(CCCCCCNC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H22N2O4S/c24-19(15-8-4-3-5-9-15)22-12-6-1-2-7-13-23-20(25)17-11-10-16(21(26)27)14-18(17)28-23/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,22,24)(H,26,27)
InChIKeySSJPEDCJJUKCAH-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.75
Rot. Bonds9

About 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid

2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid (PubChem CID 146478449) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid
PubChem CID146478449
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n(CCCCCCNC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C21H22N2O4S/c24-19(15-8-4-3-5-9-15)22-12-6-1-2-7-13-23-20(25)17-11-10-16(21(26)27)14-18(17)28-23/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,22,24)(H,26,27)
InChIKeySSJPEDCJJUKCAH-UHFFFAOYSA-N
XLogP3.75
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid (CID 146478449) is 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2c(=O)n(CCCCCCNC(=O)c3ccccc3)sc2c1.
What is the InChIKey of 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid?
The InChIKey is SSJPEDCJJUKCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-19(15-8-4-3-5-9-15)22-12-6-1-2-7-13-23-20(25)17-11-10-16(21(26)27)14-18(17)28-23/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,22,24)(H,26,27).
What are the key properties of 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid?
2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzamidohexyl)-3-oxo-1,2-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 146478449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).