N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide

C11H9N3O3S2 — CID 7096060

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C11H9N3O3S2/c1-18-11-14-13-10(19-11)12-9(15)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5H2,1H3,(H,12,13,15)
InChIKeyCXXOVAXSESJDED-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.24
Rot. Bonds3

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 7096060) has the molecular formula C11H9N3O3S2 and a molecular weight of 295.35 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID7096060
Molecular FormulaC11H9N3O3S2
Molecular Weight295.35 g/mol
Exact Mass295.01
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
SMILESCSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C11H9N3O3S2/c1-18-11-14-13-10(19-11)12-9(15)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5H2,1H3,(H,12,13,15)
InChIKeyCXXOVAXSESJDED-UHFFFAOYSA-N
XLogP2.24
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide (CID 7096060) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is CXXOVAXSESJDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S2/c1-18-11-14-13-10(19-11)12-9(15)6-2-3-7-8(4-6)17-5-16-7/h2-4H,5H2,1H3,(H,12,13,15).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 295.35 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7096060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).