5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide

C14H18N2O2S — CID 11460127

IUPAC5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide
SMILESCNC(=O)c1cc(C(C)(C)C)cc2c(=O)n(C)sc12
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)8-6-9(12(17)15-4)11-10(7-8)13(18)16(5)19-11/h6-7H,1-5H3,(H,15,17)
InChIKeyBPAJTWNNIXEIIN-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.26
Rot. Bonds1

About 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide

5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide (PubChem CID 11460127) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide
PubChem CID11460127
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide
SMILESCNC(=O)c1cc(C(C)(C)C)cc2c(=O)n(C)sc12
InChIInChI=1S/C14H18N2O2S/c1-14(2,3)8-6-9(12(17)15-4)11-10(7-8)13(18)16(5)19-11/h6-7H,1-5H3,(H,15,17)
InChIKeyBPAJTWNNIXEIIN-UHFFFAOYSA-N
XLogP2.26
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide?
The IUPAC name of 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide (CID 11460127) is 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide.
What is the SMILES notation for 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide?
The canonical SMILES for 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide is CNC(=O)c1cc(C(C)(C)C)cc2c(=O)n(C)sc12.
What is the InChIKey of 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide?
The InChIKey is BPAJTWNNIXEIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,3)8-6-9(12(17)15-4)11-10(7-8)13(18)16(5)19-11/h6-7H,1-5H3,(H,15,17).
What are the key properties of 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide?
5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N,2-dimethyl-3-oxo-1,2-benzothiazole-7-carboxamide is sourced from PubChem (CID 11460127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).