3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole

C23H28N2S — CID 71403556

IUPAC3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole
SMILESCCCCCCCN1C(C)=CSC1=CC=Cc1ccc2ccccc2n1
InChIInChI=1S/C23H28N2S/c1-3-4-5-6-9-17-25-19(2)18-26-23(25)14-10-12-21-16-15-20-11-7-8-13-22(20)24-21/h7-8,10-16,18H,3-6,9,17H2,1-2H3
InChIKeyRGDNCHCZGCHIFF-UHFFFAOYSA-N
MW364.56 g/mol
LogP6.97
Rot. Bonds8

About 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole

3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole (PubChem CID 71403556) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole.

Molecular Properties

Compound Name3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole
PubChem CID71403556
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole
SMILESCCCCCCCN1C(C)=CSC1=CC=Cc1ccc2ccccc2n1
InChIInChI=1S/C23H28N2S/c1-3-4-5-6-9-17-25-19(2)18-26-23(25)14-10-12-21-16-15-20-11-7-8-13-22(20)24-21/h7-8,10-16,18H,3-6,9,17H2,1-2H3
InChIKeyRGDNCHCZGCHIFF-UHFFFAOYSA-N
XLogP6.97
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide
CID 88728589
3-heptyl-2-[7-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-4-methyl-1,3-thiazole
CID 76662111
2-[2-(4-dodecoxyphenyl)ethenyl]quinoline
CID 54189264
2-[(E)-2-(2,4-didodecoxyphenyl)ethenyl]quinoline
CID 14070072
(E)-N-butyl-3-quinolin-2-ylprop-2-enamide
CID 30282284
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69324003
(2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole
CID 10283329
2-(4-pyridin-2-ylbuta-1,3-dienyl)quinoline
CID 91436844
acridine;heptane
CID 158562494
2-[(E)-2-[2-[7-(9,9-didodecyl-7-phenylfluoren-2-yl)-9,9-didodecylfluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
CID 90394829
2-[(E)-2-[2-[9,9-dibutyl-7-(9-hexyl-9-pentyl-7-phenylfluoren-2-yl)fluoren-2-yl]-5-phenyl-4-[(E)-2-quinolin-2-ylethenyl]phenyl]ethenyl]quinoline
CID 90394830
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(3-chloro-1-benzothiophen-2-yl)ethanone
CID 24955694

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole?
The IUPAC name of 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole (CID 71403556) is 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole.
What is the SMILES notation for 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole?
The canonical SMILES for 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole is CCCCCCCN1C(C)=CSC1=CC=Cc1ccc2ccccc2n1.
What is the InChIKey of 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole?
The InChIKey is RGDNCHCZGCHIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2S/c1-3-4-5-6-9-17-25-19(2)18-26-23(25)14-10-12-21-16-15-20-11-7-8-13-22(20)24-21/h7-8,10-16,18H,3-6,9,17H2,1-2H3.
What are the key properties of 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole?
3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole has a molecular weight of 364.56 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole is sourced from PubChem (CID 71403556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).