N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine

C18H24N2S — CID 142069998

IUPACN-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine
SMILESC=C/C=C\C(=C/C)\C(C)=C\N=C(/C)CCc1cnc(C)s1
InChIInChI=1S/C18H24N2S/c1-6-8-9-17(7-2)14(3)12-19-15(4)10-11-18-13-20-16(5)21-18/h6-9,12-13H,1,10-11H2,2-5H3/b9-8-,14-12+,17-7+,19-15+
InChIKeyNPEBGGPBEUZZGE-WHFBYRLWSA-N
MW300.47 g/mol
LogP5.44
Rot. Bonds7

About N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine

N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine (PubChem CID 142069998) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine.

Molecular Properties

Compound NameN-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine
PubChem CID142069998
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC NameN-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine
SMILESC=C/C=C\C(=C/C)\C(C)=C\N=C(/C)CCc1cnc(C)s1
InChIInChI=1S/C18H24N2S/c1-6-8-9-17(7-2)14(3)12-19-15(4)10-11-18-13-20-16(5)21-18/h6-9,12-13H,1,10-11H2,2-5H3/b9-8-,14-12+,17-7+,19-15+
InChIKeyNPEBGGPBEUZZGE-WHFBYRLWSA-N
XLogP5.44
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine?
The IUPAC name of N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine (CID 142069998) is N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine.
What is the SMILES notation for N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine?
The canonical SMILES for N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine is C=C/C=C\C(=C/C)\C(C)=C\N=C(/C)CCc1cnc(C)s1.
What is the InChIKey of N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine?
The InChIKey is NPEBGGPBEUZZGE-WHFBYRLWSA-N. The full InChI is InChI=1S/C18H24N2S/c1-6-8-9-17(7-2)14(3)12-19-15(4)10-11-18-13-20-16(5)21-18/h6-9,12-13H,1,10-11H2,2-5H3/b9-8-,14-12+,17-7+,19-15+.
What are the key properties of N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine?
N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine has a molecular weight of 300.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E,4Z)-3-ethylidene-2-methylhepta-1,4,6-trienyl]-4-(2-methyl-1,3-thiazol-5-yl)butan-2-imine is sourced from PubChem (CID 142069998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).