2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine

C21H16Cl2F3N3S — CID 142505424

IUPAC2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
SMILESFC(F)(F)c1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2F3N3S/c22-16-6-1-13(11-17(16)23)7-8-27-12-18-19(28-20-29(18)9-10-30-20)14-2-4-15(5-3-14)21(24,25)26/h1-6,9-11,27H,7-8,12H2
InChIKeyYFQXADHNTBCBFF-UHFFFAOYSA-N
MW470.35 g/mol
LogP6.72
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine

2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine (PubChem CID 142505424) has the molecular formula C21H16Cl2F3N3S and a molecular weight of 470.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
PubChem CID142505424
Molecular FormulaC21H16Cl2F3N3S
Molecular Weight470.35 g/mol
Exact Mass469.04
IUPAC Name2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine
SMILESFC(F)(F)c1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H16Cl2F3N3S/c22-16-6-1-13(11-17(16)23)7-8-27-12-18-19(28-20-29(18)9-10-30-20)14-2-4-15(5-3-14)21(24,25)26/h1-6,9-11,27H,7-8,12H2
InChIKeyYFQXADHNTBCBFF-UHFFFAOYSA-N
XLogP6.72
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.35
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine (CID 142505424) is 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine is FC(F)(F)c1ccc(-c2nc3sccn3c2CNCCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine?
The InChIKey is YFQXADHNTBCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3S/c22-16-6-1-13(11-17(16)23)7-8-27-12-18-19(28-20-29(18)9-10-30-20)14-2-4-15(5-3-14)21(24,25)26/h1-6,9-11,27H,7-8,12H2.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine?
2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine has a molecular weight of 470.35 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 142505424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).