N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C12H12N6O2S2 — CID 861215

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc2nc(NC(=O)CSc3nnnn3C)sc2c1
InChIInChI=1S/C12H12N6O2S2/c1-18-12(15-16-17-18)21-6-10(19)14-11-13-8-4-3-7(20-2)5-9(8)22-11/h3-5H,6H2,1-2H3,(H,13,14,19)
InChIKeyPASJFHYRVVFKME-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.56
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 861215) has the molecular formula C12H12N6O2S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID861215
Molecular FormulaC12H12N6O2S2
Molecular Weight336.40 g/mol
Exact Mass336.05
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1ccc2nc(NC(=O)CSc3nnnn3C)sc2c1
InChIInChI=1S/C12H12N6O2S2/c1-18-12(15-16-17-18)21-6-10(19)14-11-13-8-4-3-7(20-2)5-9(8)22-11/h3-5H,6H2,1-2H3,(H,13,14,19)
InChIKeyPASJFHYRVVFKME-UHFFFAOYSA-N
XLogP1.56
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 861215) is N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is COc1ccc2nc(NC(=O)CSc3nnnn3C)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is PASJFHYRVVFKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2S2/c1-18-12(15-16-17-18)21-6-10(19)14-11-13-8-4-3-7(20-2)5-9(8)22-11/h3-5H,6H2,1-2H3,(H,13,14,19).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 336.40 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 861215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).