N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide

C13H16N2O2S — CID 11437011

IUPACN-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide
SMILESCCCCNC(=O)n1sc2ccc(C)cc2c1=O
InChIInChI=1S/C13H16N2O2S/c1-3-4-7-14-13(17)15-12(16)10-8-9(2)5-6-11(10)18-15/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyUIEJHKDHWRQRGP-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.73
Rot. Bonds3

About N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide

N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide (PubChem CID 11437011) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide
PubChem CID11437011
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide
SMILESCCCCNC(=O)n1sc2ccc(C)cc2c1=O
InChIInChI=1S/C13H16N2O2S/c1-3-4-7-14-13(17)15-12(16)10-8-9(2)5-6-11(10)18-15/h5-6,8H,3-4,7H2,1-2H3,(H,14,17)
InChIKeyUIEJHKDHWRQRGP-UHFFFAOYSA-N
XLogP2.73
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide?
The IUPAC name of N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide (CID 11437011) is N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide.
What is the SMILES notation for N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide?
The canonical SMILES for N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide is CCCCNC(=O)n1sc2ccc(C)cc2c1=O.
What is the InChIKey of N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide?
The InChIKey is UIEJHKDHWRQRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-4-7-14-13(17)15-12(16)10-8-9(2)5-6-11(10)18-15/h5-6,8H,3-4,7H2,1-2H3,(H,14,17).
What are the key properties of N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide?
N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methyl-3-oxo-1,2-benzothiazole-2-carboxamide is sourced from PubChem (CID 11437011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).