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

C17H15N5OS — CID 4824050

IUPAC1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc4nc(C)sc4c3)ccc21
InChIInChI=1S/C17H15N5OS/c1-3-22-15-7-4-11(8-14(15)20-21-22)17(23)19-12-5-6-13-16(9-12)24-10(2)18-13/h4-9H,3H2,1-2H3,(H,19,23)
InChIKeyZKKSEXYZTBLOKD-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.62
Rot. Bonds3

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

1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide (PubChem CID 4824050) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide
PubChem CID4824050
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)Nc3ccc4nc(C)sc4c3)ccc21
InChIInChI=1S/C17H15N5OS/c1-3-22-15-7-4-11(8-14(15)20-21-22)17(23)19-12-5-6-13-16(9-12)24-10(2)18-13/h4-9H,3H2,1-2H3,(H,19,23)
InChIKeyZKKSEXYZTBLOKD-UHFFFAOYSA-N
XLogP3.62
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide (CID 4824050) is 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)Nc3ccc4nc(C)sc4c3)ccc21.
What is the InChIKey of 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide?
The InChIKey is ZKKSEXYZTBLOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-3-22-15-7-4-11(8-14(15)20-21-22)17(23)19-12-5-6-13-16(9-12)24-10(2)18-13/h4-9H,3H2,1-2H3,(H,19,23).
What are the key properties of 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide?
1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide has a molecular weight of 337.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide is sourced from PubChem (CID 4824050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).