2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole

C33H42F2N2S — CID 70110377

IUPAC2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1ccc(-c2cn3cc(-c4ccc(CCCCCCC)cc4)nc3s2)c(F)c1F
InChIInChI=1S/C33H42F2N2S/c1-3-5-7-9-10-12-14-16-27-21-22-28(32(35)31(27)34)30-24-37-23-29(36-33(37)38-30)26-19-17-25(18-20-26)15-13-11-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyROMSTRQGVCWOPI-UHFFFAOYSA-N
MW536.78 g/mol
LogP10.81
Rot. Bonds16

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

2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole (PubChem CID 70110377) has the molecular formula C33H42F2N2S and a molecular weight of 536.78 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole
PubChem CID70110377
Molecular FormulaC33H42F2N2S
Molecular Weight536.78 g/mol
Exact Mass536.30
IUPAC Name2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole
SMILESCCCCCCCCCc1ccc(-c2cn3cc(-c4ccc(CCCCCCC)cc4)nc3s2)c(F)c1F
InChIInChI=1S/C33H42F2N2S/c1-3-5-7-9-10-12-14-16-27-21-22-28(32(35)31(27)34)30-24-37-23-29(36-33(37)38-30)26-19-17-25(18-20-26)15-13-11-8-6-4-2/h17-24H,3-16H2,1-2H3
InChIKeyROMSTRQGVCWOPI-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 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole (CID 70110377) is 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole is CCCCCCCCCc1ccc(-c2cn3cc(-c4ccc(CCCCCCC)cc4)nc3s2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is ROMSTRQGVCWOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N2S/c1-3-5-7-9-10-12-14-16-27-21-22-28(32(35)31(27)34)30-24-37-23-29(36-33(37)38-30)26-19-17-25(18-20-26)15-13-11-8-6-4-2/h17-24H,3-16H2,1-2H3.
What are the key properties of 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole?
2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[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 2-(2,3-difluoro-4-nonylphenyl)-6-(4-heptylphenyl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 70110377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).