2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide

C15H19N5O2S2 — CID 126799848

IUPAC2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C15H19N5O2S2/c1-15(2,3)14-18-11-6-5-10(7-12(11)23-14)24(21,22)20(4)8-13-16-9-17-19-13/h5-7,9H,8H2,1-4H3,(H,16,17,19)
InChIKeySTKKNHFSELSCSA-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.53
Rot. Bonds4

About 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide

2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 126799848) has the molecular formula C15H19N5O2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID126799848
Molecular FormulaC15H19N5O2S2
Molecular Weight365.48 g/mol
Exact Mass365.10
IUPAC Name2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide
SMILESCN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1
InChIInChI=1S/C15H19N5O2S2/c1-15(2,3)14-18-11-6-5-10(7-12(11)23-14)24(21,22)20(4)8-13-16-9-17-19-13/h5-7,9H,8H2,1-4H3,(H,16,17,19)
InChIKeySTKKNHFSELSCSA-UHFFFAOYSA-N
XLogP2.53
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide 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 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide (CID 126799848) is 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide is CN(Cc1ncn[nH]1)S(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1.
What is the InChIKey of 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is STKKNHFSELSCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S2/c1-15(2,3)14-18-11-6-5-10(7-12(11)23-14)24(21,22)20(4)8-13-16-9-17-19-13/h5-7,9H,8H2,1-4H3,(H,16,17,19).
What are the key properties of 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide?
2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 365.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 126799848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).