N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide

C13H13N5O2S2 — CID 6492808

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3cn[nH]n3)sc2c1
InChIInChI=1S/C13H13N5O2S2/c1-2-20-8-3-4-9-10(5-8)22-13(15-9)16-11(19)7-21-12-6-14-18-17-12/h3-6H,2,7H2,1H3,(H,14,17,18)(H,15,16,19)
InChIKeyDHRVKNBIBLNVAG-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.54
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide (PubChem CID 6492808) has the molecular formula C13H13N5O2S2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
PubChem CID6492808
Molecular FormulaC13H13N5O2S2
Molecular Weight335.41 g/mol
Exact Mass335.05
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3cn[nH]n3)sc2c1
InChIInChI=1S/C13H13N5O2S2/c1-2-20-8-3-4-9-10(5-8)22-13(15-9)16-11(19)7-21-12-6-14-18-17-12/h3-6H,2,7H2,1H3,(H,14,17,18)(H,15,16,19)
InChIKeyDHRVKNBIBLNVAG-UHFFFAOYSA-N
XLogP2.54
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide (CID 6492808) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide is CCOc1ccc2nc(NC(=O)CSc3cn[nH]n3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
The InChIKey is DHRVKNBIBLNVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S2/c1-2-20-8-3-4-9-10(5-8)22-13(15-9)16-11(19)7-21-12-6-14-18-17-12/h3-6H,2,7H2,1H3,(H,14,17,18)(H,15,16,19).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide has a molecular weight of 335.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 6492808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).