[(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate

C17H11N3O6S — CID 59248447

IUPAC[(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate
SMILESCOC(=O)O/N=C(\C#N)C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H11N3O6S/c1-25-17(22)26-19-15(10-18)16(21)11-2-6-13(7-3-11)27-14-8-4-12(5-9-14)20(23)24/h2-9H,1H3/b19-15+
InChIKeyGTIKLSACMAXJSW-XDJHFCHBSA-N
MW385.36 g/mol
LogP3.59
Rot. Bonds6

About [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate

[(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate (PubChem CID 59248447) has the molecular formula C17H11N3O6S and a molecular weight of 385.36 g/mol. Its IUPAC name is [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate.

Molecular Properties

Compound Name[(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate
PubChem CID59248447
Molecular FormulaC17H11N3O6S
Molecular Weight385.36 g/mol
Exact Mass385.04
IUPAC Name[(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate
SMILESCOC(=O)O/N=C(\C#N)C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H11N3O6S/c1-25-17(22)26-19-15(10-18)16(21)11-2-6-13(7-3-11)27-14-8-4-12(5-9-14)20(23)24/h2-9H,1H3/b19-15+
InChIKeyGTIKLSACMAXJSW-XDJHFCHBSA-N
XLogP3.59
TPSA131.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.59
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': 'nitro_group', '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-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate?
The IUPAC name of [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate (CID 59248447) is [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate.
What is the SMILES notation for [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate?
The canonical SMILES for [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate is COC(=O)O/N=C(\C#N)C(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate?
The InChIKey is GTIKLSACMAXJSW-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H11N3O6S/c1-25-17(22)26-19-15(10-18)16(21)11-2-6-13(7-3-11)27-14-8-4-12(5-9-14)20(23)24/h2-9H,1H3/b19-15+.
What are the key properties of [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate?
[(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate has a molecular weight of 385.36 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-cyano-2-[4-(4-nitrophenyl)sulfanylphenyl]-2-oxoethylidene]amino] methyl carbonate is sourced from PubChem (CID 59248447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).