[(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane

C13H12ClN3O2S — CID 170607331

IUPAC[(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane
SMILES[H]N=S(=O)(/C=C/c1ncccc1Cl)c1ncccc1OC
InChIInChI=1S/C13H12ClN3O2S/c1-19-12-5-3-8-17-13(12)20(15,18)9-6-11-10(14)4-2-7-16-11/h2-9,15H,1H3/b9-6+
InChIKeyOUJJCYBFXRVLJA-RMKNXTFCSA-N
MW309.78 g/mol
LogP3.22
Rot. Bonds4

About [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane

[(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane (PubChem CID 170607331) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane.

Molecular Properties

Compound Name[(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane
PubChem CID170607331
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name[(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane
SMILES[H]N=S(=O)(/C=C/c1ncccc1Cl)c1ncccc1OC
InChIInChI=1S/C13H12ClN3O2S/c1-19-12-5-3-8-17-13(12)20(15,18)9-6-11-10(14)4-2-7-16-11/h2-9,15H,1H3/b9-6+
InChIKeyOUJJCYBFXRVLJA-RMKNXTFCSA-N
XLogP3.22
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane?
The IUPAC name of [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane (CID 170607331) is [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane.
What is the SMILES notation for [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane?
The canonical SMILES for [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane is [H]N=S(=O)(/C=C/c1ncccc1Cl)c1ncccc1OC.
What is the InChIKey of [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane?
The InChIKey is OUJJCYBFXRVLJA-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-19-12-5-3-8-17-13(12)20(15,18)9-6-11-10(14)4-2-7-16-11/h2-9,15H,1H3/b9-6+.
What are the key properties of [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane?
[(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane has a molecular weight of 309.78 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3-chloro-2-pyridinyl)ethenyl]-imino-(3-methoxy-2-pyridinyl)-oxo-λ6-sulfane is sourced from PubChem (CID 170607331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).