(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine

C19H23NS — CID 146270026

IUPAC(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
SMILESC=C/C=C\C(=C/C=C)\C(=N\C=C/C(C)C=C)C(=C)SC=C
InChIInChI=1S/C19H23NS/c1-7-11-13-18(12-8-2)19(17(6)21-10-4)20-15-14-16(5)9-3/h7-16H,1-4,6H2,5H3/b13-11-,15-14-,18-12+,20-19+
InChIKeyFEJQGAHICGDUOC-FMAXUHSCSA-N
MW297.47 g/mol
LogP6.01
Rot. Bonds10

About (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine

(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine (PubChem CID 146270026) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine.

Molecular Properties

Compound Name(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
PubChem CID146270026
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine
SMILESC=C/C=C\C(=C/C=C)\C(=N\C=C/C(C)C=C)C(=C)SC=C
InChIInChI=1S/C19H23NS/c1-7-11-13-18(12-8-2)19(17(6)21-10-4)20-15-14-16(5)9-3/h7-16H,1-4,6H2,5H3/b13-11-,15-14-,18-12+,20-19+
InChIKeyFEJQGAHICGDUOC-FMAXUHSCSA-N
XLogP6.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The IUPAC name of (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine (CID 146270026) is (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine.
What is the SMILES notation for (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The canonical SMILES for (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine is C=C/C=C\C(=C/C=C)\C(=N\C=C/C(C)C=C)C(=C)SC=C.
What is the InChIKey of (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
The InChIKey is FEJQGAHICGDUOC-FMAXUHSCSA-N. The full InChI is InChI=1S/C19H23NS/c1-7-11-13-18(12-8-2)19(17(6)21-10-4)20-15-14-16(5)9-3/h7-16H,1-4,6H2,5H3/b13-11-,15-14-,18-12+,20-19+.
What are the key properties of (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine?
(4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine has a molecular weight of 297.47 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-2-ethenylsulfanyl-N-[(1Z)-3-methylpenta-1,4-dienyl]-4-prop-2-enylideneocta-1,5,7-trien-3-imine is sourced from PubChem (CID 146270026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).