[(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate

C16H12N2O5S — CID 59509820

IUPAC[(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1S2
InChIInChI=1S/C16H12N2O5S/c1-9(17-23-10(2)19)11-3-5-15-13(7-11)22-14-8-12(18(20)21)4-6-16(14)24-15/h3-8H,1-2H3/b17-9+
InChIKeyXUJADPOOQZZZTL-RQZCQDPDSA-N
MW344.35 g/mol
LogP4.14
Rot. Bonds3

About [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate

[(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate (PubChem CID 59509820) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate
PubChem CID59509820
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC Name[(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate
SMILESCC(=O)O/N=C(\C)c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1S2
InChIInChI=1S/C16H12N2O5S/c1-9(17-23-10(2)19)11-3-5-15-13(7-11)22-14-8-12(18(20)21)4-6-16(14)24-15/h3-8H,1-2H3/b17-9+
InChIKeyXUJADPOOQZZZTL-RQZCQDPDSA-N
XLogP4.14
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3,7-dinitrophenoxathiine
CID 24973293
[1-(6-nitro-9-pentylcarbazol-3-yl)ethylideneamino] acetate
CID 76678117
[1-(9-hexyl-6-nitrocarbazol-3-yl)ethylideneamino] acetate
CID 76678136
[(E)-1-(6-nitro-9-propylcarbazol-3-yl)ethylideneamino] acetate;tridecane
CID 143707925
[1-[9-(2-ethylsulfanylethyl)-6-nitrocarbazol-3-yl]ethylideneamino] acetate
CID 76678128
[1-[4-[4-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-N-[4-[4-(4-nitrophenyl)sulfanylbenzoyl]phenyl]anilino]phenyl]ethylideneamino] acetate
CID 58289416
1-methoxypropan-2-yl 2-[3-(N-acetyloxy-C-methylcarbonimidoyl)-6-nitrocarbazol-9-yl]acetate
CID 76678132
[(E)-1-(3,4-dichlorophenyl)ethylideneamino] acetate
CID 138968191
ethane;methoxymethane;1-methoxypropan-2-yl 2-[3-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6-nitrocarbazol-9-yl]acetate
CID 143707923
[1-[6-nitro-9-(2-octoxyethyl)carbazol-3-yl]ethylideneamino] acetate
CID 76678133
N-ethoxy-1-(4-nitrophenyl)ethanimine
CID 75864218
[(E)-1-[6-(2-methylbenzoyl)-9-(4-nitrophenyl)carbazol-3-yl]ethylideneamino] acetate
CID 162463758

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate?
The IUPAC name of [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate (CID 59509820) is [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate?
The canonical SMILES for [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate is CC(=O)O/N=C(\C)c1ccc2c(c1)Oc1cc([N+](=O)[O-])ccc1S2.
What is the InChIKey of [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate?
The InChIKey is XUJADPOOQZZZTL-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H12N2O5S/c1-9(17-23-10(2)19)11-3-5-15-13(7-11)22-14-8-12(18(20)21)4-6-16(14)24-15/h3-8H,1-2H3/b17-9+.
What are the key properties of [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate?
[(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate has a molecular weight of 344.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(7-nitrophenoxathiin-3-yl)ethylideneamino] acetate is sourced from PubChem (CID 59509820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).