6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole

C33H42F2N2S — CID 70111408

IUPAC6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1ccc(-c2ccccc2-c2cn3cc(CCCCCCC)sc3n2)c(F)c1F
InChIInChI=1S/C33H42F2N2S/c1-3-5-7-9-10-12-13-17-25-21-22-29(32(35)31(25)34)27-19-15-16-20-28(27)30-24-37-23-26(38-33(37)36-30)18-14-11-8-6-4-2/h15-16,19-24H,3-14,17-18H2,1-2H3
InChIKeyDLVZKXBFTTWVQB-UHFFFAOYSA-N
MW536.78 g/mol
LogP10.81
Rot. Bonds16

About 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole

6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole (PubChem CID 70111408) has the molecular formula C33H42F2N2S and a molecular weight of 536.78 g/mol. Its IUPAC name is 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole
PubChem CID70111408
Molecular FormulaC33H42F2N2S
Molecular Weight536.78 g/mol
Exact Mass536.30
IUPAC Name6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1ccc(-c2ccccc2-c2cn3cc(CCCCCCC)sc3n2)c(F)c1F
InChIInChI=1S/C33H42F2N2S/c1-3-5-7-9-10-12-13-17-25-21-22-29(32(35)31(25)34)27-19-15-16-20-28(27)30-24-37-23-26(38-33(37)36-30)18-14-11-8-6-4-2/h15-16,19-24H,3-14,17-18H2,1-2H3
InChIKeyDLVZKXBFTTWVQB-UHFFFAOYSA-N
XLogP10.81
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.78
LogP ≤ 510.81
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole (CID 70111408) is 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole is CCCCCCCCCc1ccc(-c2ccccc2-c2cn3cc(CCCCCCC)sc3n2)c(F)c1F.
What is the InChIKey of 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole?
The InChIKey is DLVZKXBFTTWVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N2S/c1-3-5-7-9-10-12-13-17-25-21-22-29(32(35)31(25)34)27-19-15-16-20-28(27)30-24-37-23-26(38-33(37)36-30)18-14-11-8-6-4-2/h15-16,19-24H,3-14,17-18H2,1-2H3.
What are the key properties of 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole?
6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole has a molecular weight of 536.78 g/mol, XLogP of 10.81, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-difluoro-4-nonylphenyl)phenyl]-2-heptylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 70111408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).