2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole

C26H36N2OS — CID 70111385

IUPAC2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole
SMILESC=CCCCCCCOc1ccc(-c2cn3cc(CCCCCCC)sc3n2)cc1
InChIInChI=1S/C26H36N2OS/c1-3-5-7-9-11-13-19-29-23-17-15-22(16-18-23)25-21-28-20-24(30-26(28)27-25)14-12-10-8-6-4-2/h3,15-18,20-21H,1,4-14,19H2,2H3
InChIKeyFKVGQYYNDQRLCV-UHFFFAOYSA-N
MW424.65 g/mol
LogP8.09
Rot. Bonds15

About 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole

2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole (PubChem CID 70111385) has the molecular formula C26H36N2OS and a molecular weight of 424.65 g/mol. Its IUPAC name is 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole
PubChem CID70111385
Molecular FormulaC26H36N2OS
Molecular Weight424.65 g/mol
Exact Mass424.25
IUPAC Name2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole
SMILESC=CCCCCCCOc1ccc(-c2cn3cc(CCCCCCC)sc3n2)cc1
InChIInChI=1S/C26H36N2OS/c1-3-5-7-9-11-13-19-29-23-17-15-22(16-18-23)25-21-28-20-24(30-26(28)27-25)14-12-10-8-6-4-2/h3,15-18,20-21H,1,4-14,19H2,2H3
InChIKeyFKVGQYYNDQRLCV-UHFFFAOYSA-N
XLogP8.09
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-6-(4-nonoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 70111058
6-(4-heptylphenyl)-2-octylimidazo[2,1-b][1,3]thiazole
CID 70109807
2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole
CID 22940559
2-(4-heptoxyphenyl)-6-octylimidazo[2,1-b][1,3]thiazole
CID 70110562
2-(4-heptoxyphenyl)-6-nonylimidazo[2,1-b][1,3]thiazole
CID 70111731
6-(4-butoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 19224481
6-(2,3-difluoro-4-nonylphenyl)-2-heptylimidazo[2,1-b][1,3]thiazole
CID 70109561
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54566949
[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54411583
butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine
CID 158056138
6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole
CID 22940562
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole (CID 70111385) is 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole is C=CCCCCCCOc1ccc(-c2cn3cc(CCCCCCC)sc3n2)cc1.
What is the InChIKey of 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is FKVGQYYNDQRLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2OS/c1-3-5-7-9-11-13-19-29-23-17-15-22(16-18-23)25-21-28-20-24(30-26(28)27-25)14-12-10-8-6-4-2/h3,15-18,20-21H,1,4-14,19H2,2H3.
What are the key properties of 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole?
2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 424.65 g/mol, XLogP of 8.09, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 70111385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).