N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide

C16H13N5O2S — CID 2103166

IUPACN-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3ccc4nnn(O)c4c3)sc2c1
InChIInChI=1S/C16H13N5O2S/c1-2-9-3-5-12-14(7-9)24-16(17-12)18-15(22)10-4-6-11-13(8-10)21(23)20-19-11/h3-8,23H,2H2,1H3,(H,17,18,22)
InChIKeyKVCWXVXNZJLWLR-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.09
Rot. Bonds3

About N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide

N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide (PubChem CID 2103166) has the molecular formula C16H13N5O2S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide
PubChem CID2103166
Molecular FormulaC16H13N5O2S
Molecular Weight339.38 g/mol
Exact Mass339.08
IUPAC NameN-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide
SMILESCCc1ccc2nc(NC(=O)c3ccc4nnn(O)c4c3)sc2c1
InChIInChI=1S/C16H13N5O2S/c1-2-9-3-5-12-14(7-9)24-16(17-12)18-15(22)10-4-6-11-13(8-10)21(23)20-19-11/h3-8,23H,2H2,1H3,(H,17,18,22)
InChIKeyKVCWXVXNZJLWLR-UHFFFAOYSA-N
XLogP3.09
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzotriazole-5-carboxamide
CID 31289238
6-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 26243830
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 35996022
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 56829370
N-(6-ethyl-1,3-benzothiazol-2-yl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 108767782
N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
2-cyano-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
CID 108767773
1-ethyl-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51130973
N-(6-ethyl-1,3-benzothiazol-2-yl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 8873856

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide?
The IUPAC name of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide (CID 2103166) is N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide.
What is the SMILES notation for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide?
The canonical SMILES for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide is CCc1ccc2nc(NC(=O)c3ccc4nnn(O)c4c3)sc2c1.
What is the InChIKey of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide?
The InChIKey is KVCWXVXNZJLWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S/c1-2-9-3-5-12-14(7-9)24-16(17-12)18-15(22)10-4-6-11-13(8-10)21(23)20-19-11/h3-8,23H,2H2,1H3,(H,17,18,22).
What are the key properties of N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide?
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-1,3-benzothiazol-2-yl)-3-hydroxybenzotriazole-5-carboxamide is sourced from PubChem (CID 2103166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).