N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide

C15H13N3O3S — CID 6870598

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O3S/c19-14(9-22-15-3-1-2-6-16-15)18-17-8-11-4-5-12-13(7-11)21-10-20-12/h1-8H,9-10H2,(H,18,19)/b17-8+
InChIKeyJCLVXOMRMMSNHH-CAOOACKPSA-N
MW315.35 g/mol
LogP2.05
Rot. Bonds5

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 6870598) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
PubChem CID6870598
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
SMILESO=C(CSc1ccccn1)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13N3O3S/c19-14(9-22-15-3-1-2-6-16-15)18-17-8-11-4-5-12-13(7-11)21-10-20-12/h1-8H,9-10H2,(H,18,19)/b17-8+
InChIKeyJCLVXOMRMMSNHH-CAOOACKPSA-N
XLogP2.05
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400526
N-[(4-chlorophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 749023
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 5410750
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5400523
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135558905
N-[(Z)-pyridin-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5424100
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5457244
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 5396407
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-benzodioxol-5-ylmethylideneamino)acetamide
CID 1028052
2-pyridin-2-ylsulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5331422
N-[(E)-furan-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 6870596
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(1,2,4-triazol-1-yl)acetamide
CID 5424500

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide (CID 6870598) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide is O=C(CSc1ccccn1)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is JCLVXOMRMMSNHH-CAOOACKPSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-14(9-22-15-3-1-2-6-16-15)18-17-8-11-4-5-12-13(7-11)21-10-20-12/h1-8H,9-10H2,(H,18,19)/b17-8+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 315.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 6870598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).