2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C13H14N6O2S2 — CID 2488514

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CSc3nnc(C)n3N)sc2c1
InChIInChI=1S/C13H14N6O2S2/c1-7-17-18-13(19(7)14)22-6-11(20)16-12-15-9-4-3-8(21-2)5-10(9)23-12/h3-5H,6,14H2,1-2H3,(H,15,16,20)
InChIKeyZZLDGCWUWXASNS-UHFFFAOYSA-N
MW350.43 g/mol
LogP1.65
Rot. Bonds5

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2488514) has the molecular formula C13H14N6O2S2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID2488514
Molecular FormulaC13H14N6O2S2
Molecular Weight350.43 g/mol
Exact Mass350.06
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CSc3nnc(C)n3N)sc2c1
InChIInChI=1S/C13H14N6O2S2/c1-7-17-18-13(19(7)14)22-6-11(20)16-12-15-9-4-3-8(21-2)5-10(9)23-12/h3-5H,6,14H2,1-2H3,(H,15,16,20)
InChIKeyZZLDGCWUWXASNS-UHFFFAOYSA-N
XLogP1.65
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 2488514) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CSc3nnc(C)n3N)sc2c1.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is ZZLDGCWUWXASNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S2/c1-7-17-18-13(19(7)14)22-6-11(20)16-12-15-9-4-3-8(21-2)5-10(9)23-12/h3-5H,6,14H2,1-2H3,(H,15,16,20).
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 350.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2488514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).