3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one

C20H11ClF2N2OS — CID 70896605

IUPAC3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1c(-c2ccc(Cl)cc2)nc2sccn12)c1cc(F)cc(F)c1
InChIInChI=1S/C20H11ClF2N2OS/c21-14-3-1-12(2-4-14)19-17(25-7-8-27-20(25)24-19)5-6-18(26)13-9-15(22)11-16(23)10-13/h1-11H
InChIKeySKVRGAFOMHPIQY-UHFFFAOYSA-N
MW400.84 g/mol
LogP5.89
Rot. Bonds4

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

3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one (PubChem CID 70896605) has the molecular formula C20H11ClF2N2OS and a molecular weight of 400.84 g/mol. Its IUPAC name is 3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one
PubChem CID70896605
Molecular FormulaC20H11ClF2N2OS
Molecular Weight400.84 g/mol
Exact Mass400.02
IUPAC Name3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1c(-c2ccc(Cl)cc2)nc2sccn12)c1cc(F)cc(F)c1
InChIInChI=1S/C20H11ClF2N2OS/c21-14-3-1-12(2-4-14)19-17(25-7-8-27-20(25)24-19)5-6-18(26)13-9-15(22)11-16(23)10-13/h1-11H
InChIKeySKVRGAFOMHPIQY-UHFFFAOYSA-N
XLogP5.89
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.84
LogP ≤ 55.89
H-Bond Donors ≤ 50
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-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one (CID 70896605) is 3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one is O=C(C=Cc1c(-c2ccc(Cl)cc2)nc2sccn12)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one?
The InChIKey is SKVRGAFOMHPIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF2N2OS/c21-14-3-1-12(2-4-14)19-17(25-7-8-27-20(25)24-19)5-6-18(26)13-9-15(22)11-16(23)10-13/h1-11H.
What are the key properties of 3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one?
3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one has a molecular weight of 400.84 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-1-(3,5-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 70896605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).