2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole

C28H42N2OS — CID 22940559

IUPAC2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1cn2cc(-c3ccc(O[C@@H](C)CCCCCC)cc3)nc2s1
InChIInChI=1S/C28H42N2OS/c1-4-6-8-10-11-12-14-16-26-21-30-22-27(29-28(30)32-26)24-17-19-25(20-18-24)31-23(3)15-13-9-7-5-2/h17-23H,4-16H2,1-3H3/t23-/m0/s1
InChIKeyROXDDHVDOPUYLX-QHCPKHFHSA-N
MW454.72 g/mol
LogP9.09
Rot. Bonds16

About 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole

2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole (PubChem CID 22940559) has the molecular formula C28H42N2OS and a molecular weight of 454.72 g/mol. Its IUPAC name is 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole
PubChem CID22940559
Molecular FormulaC28H42N2OS
Molecular Weight454.72 g/mol
Exact Mass454.30
IUPAC Name2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1cn2cc(-c3ccc(O[C@@H](C)CCCCCC)cc3)nc2s1
InChIInChI=1S/C28H42N2OS/c1-4-6-8-10-11-12-14-16-26-21-30-22-27(29-28(30)32-26)24-17-19-25(20-18-24)31-23(3)15-13-9-7-5-2/h17-23H,4-16H2,1-3H3/t23-/m0/s1
InChIKeyROXDDHVDOPUYLX-QHCPKHFHSA-N
XLogP9.09
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.72
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole with MolForge

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Related Compounds

6-[2-fluoro-4-[(2S)-octan-2-yl]oxyphenyl]-2-octylimidazo[2,1-b][1,3]thiazole
CID 22940562
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-heptyl-6-(4-oct-7-enoxyphenyl)imidazo[2,1-b][1,3]thiazole
CID 70111385
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
6-(2,3-difluoro-4-nonylphenyl)-2-heptylimidazo[2,1-b][1,3]thiazole
CID 70109561
2-decyl-5-[4-[(2R)-octan-2-yl]oxyphenyl]pyridine
CID 18632504
2-propyl-6-thiophen-3-ylimidazo[2,1-b][1,3]thiazole
CID 10658216
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511

Frequently Asked Questions

What is the IUPAC name of 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole (CID 22940559) is 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole is CCCCCCCCCc1cn2cc(-c3ccc(O[C@@H](C)CCCCCC)cc3)nc2s1.
What is the InChIKey of 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole?
The InChIKey is ROXDDHVDOPUYLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H42N2OS/c1-4-6-8-10-11-12-14-16-26-21-30-22-27(29-28(30)32-26)24-17-19-25(20-18-24)31-23(3)15-13-9-7-5-2/h17-23H,4-16H2,1-3H3/t23-/m0/s1.
What are the key properties of 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole?
2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole has a molecular weight of 454.72 g/mol, XLogP of 9.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonyl-6-[4-[(2S)-octan-2-yl]oxyphenyl]imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 22940559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).