3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one

C22H14FN3OS — CID 70896456

IUPAC3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1c(-c2ccc(F)cc2)nc2sccn12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H14FN3OS/c23-15-7-5-14(6-8-15)21-19(26-11-12-28-22(26)25-21)9-10-20(27)17-13-24-18-4-2-1-3-16(17)18/h1-13,24H
InChIKeyAIHXETSOLULRGA-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.58
Rot. Bonds4

About 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one

3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one (PubChem CID 70896456) has the molecular formula C22H14FN3OS and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
PubChem CID70896456
Molecular FormulaC22H14FN3OS
Molecular Weight387.44 g/mol
Exact Mass387.08
IUPAC Name3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one
SMILESO=C(C=Cc1c(-c2ccc(F)cc2)nc2sccn12)c1c[nH]c2ccccc12
InChIInChI=1S/C22H14FN3OS/c23-15-7-5-14(6-8-15)21-19(26-11-12-28-22(26)25-21)9-10-20(27)17-13-24-18-4-2-1-3-16(17)18/h1-13,24H
InChIKeyAIHXETSOLULRGA-UHFFFAOYSA-N
XLogP5.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?
The IUPAC name of 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one (CID 70896456) is 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one is O=C(C=Cc1c(-c2ccc(F)cc2)nc2sccn12)c1c[nH]c2ccccc12.
What is the InChIKey of 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?
The InChIKey is AIHXETSOLULRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN3OS/c23-15-7-5-14(6-8-15)21-19(26-11-12-28-22(26)25-21)9-10-20(27)17-13-24-18-4-2-1-3-16(17)18/h1-13,24H.
What are the key properties of 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one?
3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one has a molecular weight of 387.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(1H-indol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 70896456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).