4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile

C17H15N3O2S — CID 135517009

IUPAC4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1
InChIInChI=1S/C17H15N3O2S/c18-8-13-15-10-3-5-20(6-4-10)17(15)23-16(13)19-9-11-1-2-12(21)7-14(11)22/h1-2,7,9-10,21-22H,3-6H2/b19-9+
InChIKeyYLHBYJQVLCSDKN-DJKKODMXSA-N
MW325.39 g/mol
LogP3.48
Rot. Bonds2

About 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile

4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile (PubChem CID 135517009) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile.

Molecular Properties

Compound Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
PubChem CID135517009
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile
SMILESN#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1
InChIInChI=1S/C17H15N3O2S/c18-8-13-15-10-3-5-20(6-4-10)17(15)23-16(13)19-9-11-1-2-12(21)7-14(11)22/h1-2,7,9-10,21-22H,3-6H2/b19-9+
InChIKeyYLHBYJQVLCSDKN-DJKKODMXSA-N
XLogP3.48
TPSA79.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?
The IUPAC name of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile (CID 135517009) is 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile.
What is the SMILES notation for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?
The canonical SMILES for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile is N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1.
What is the InChIKey of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?
The InChIKey is YLHBYJQVLCSDKN-DJKKODMXSA-N. The full InChI is InChI=1S/C17H15N3O2S/c18-8-13-15-10-3-5-20(6-4-10)17(15)23-16(13)19-9-11-1-2-12(21)7-14(11)22/h1-2,7,9-10,21-22H,3-6H2/b19-9+.
What are the key properties of 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile?
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile has a molecular weight of 325.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carbonitrile is sourced from PubChem (CID 135517009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).