2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine

C21H19FN4OS — CID 88884999

IUPAC2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1=C=CC(c2c(-c3ccc(F)cc3)nc3sccn23)=CC=N1
InChIInChI=1S/C21H19FN4OS/c1-25(2)11-13-27-18-8-5-16(9-10-23-18)20-19(15-3-6-17(22)7-4-15)24-21-26(20)12-14-28-21/h3-7,9-10,12,14H,11,13H2,1-2H3
InChIKeySXBIJGGMZFESTM-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.24
Rot. Bonds6

About 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine

2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine (PubChem CID 88884999) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine
PubChem CID88884999
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC Name2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC1=C=CC(c2c(-c3ccc(F)cc3)nc3sccn23)=CC=N1
InChIInChI=1S/C21H19FN4OS/c1-25(2)11-13-27-18-8-5-16(9-10-23-18)20-19(15-3-6-17(22)7-4-15)24-21-26(20)12-14-28-21/h3-7,9-10,12,14H,11,13H2,1-2H3
InChIKeySXBIJGGMZFESTM-UHFFFAOYSA-N
XLogP4.24
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine (CID 88884999) is 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine is CN(C)CCOC1=C=CC(c2c(-c3ccc(F)cc3)nc3sccn23)=CC=N1.
What is the InChIKey of 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is SXBIJGGMZFESTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-25(2)11-13-27-18-8-5-16(9-10-23-18)20-19(15-3-6-17(22)7-4-15)24-21-26(20)12-14-28-21/h3-7,9-10,12,14H,11,13H2,1-2H3.
What are the key properties of 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine?
2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 394.48 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-azacyclohepta-2,3,5,7-tetraen-2-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 88884999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).