[(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

C18H13N3O5S — CID 89125636

IUPAC[(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(-n3oo3)cc2C#N)cc1
InChIInChI=1S/C18H13N3O5S/c1-11(20-24-12(2)22)18(23)13-3-6-16(7-4-13)27-17-8-5-15(21-25-26-21)9-14(17)10-19/h3-9H,1-2H3/b20-11+
InChIKeyVMMZTTNOUXCSQD-RGVLZGJSSA-N
MW383.39 g/mol
LogP3.81
Rot. Bonds6

About [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate

[(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (PubChem CID 89125636) has the molecular formula C18H13N3O5S and a molecular weight of 383.39 g/mol. Its IUPAC name is [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
PubChem CID89125636
Molecular FormulaC18H13N3O5S
Molecular Weight383.39 g/mol
Exact Mass383.06
IUPAC Name[(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
SMILESCC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(-n3oo3)cc2C#N)cc1
InChIInChI=1S/C18H13N3O5S/c1-11(20-24-12(2)22)18(23)13-3-6-16(7-4-13)27-17-8-5-15(21-25-26-21)9-14(17)10-19/h3-9H,1-2H3/b20-11+
InChIKeyVMMZTTNOUXCSQD-RGVLZGJSSA-N
XLogP3.81
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The IUPAC name of [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate (CID 89125636) is [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The canonical SMILES for [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is CC(=O)O/N=C(\C)C(=O)c1ccc(Sc2ccc(-n3oo3)cc2C#N)cc1.
What is the InChIKey of [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
The InChIKey is VMMZTTNOUXCSQD-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H13N3O5S/c1-11(20-24-12(2)22)18(23)13-3-6-16(7-4-13)27-17-8-5-15(21-25-26-21)9-14(17)10-19/h3-9H,1-2H3/b20-11+.
What are the key properties of [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate?
[(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate has a molecular weight of 383.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-[4-[2-cyano-4-(dioxaziridin-3-yl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate is sourced from PubChem (CID 89125636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).