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

C21H14F2N2O2S — CID 51353477

IUPAC(E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nc3sccn3c2/C=C/C(=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H14F2N2O2S/c1-27-17-4-2-13(3-5-17)20-18(25-8-9-28-21(25)24-20)6-7-19(26)14-10-15(22)12-16(23)11-14/h2-12H,1H3/b7-6+
InChIKeyXQAHSDNITBLLGE-VOTSOKGWSA-N
MW396.42 g/mol
LogP5.25
Rot. Bonds5

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

(E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (PubChem CID 51353477) has the molecular formula C21H14F2N2O2S and a molecular weight of 396.42 g/mol. Its IUPAC name is (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
PubChem CID51353477
Molecular FormulaC21H14F2N2O2S
Molecular Weight396.42 g/mol
Exact Mass396.07
IUPAC Name(E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
SMILESCOc1ccc(-c2nc3sccn3c2/C=C/C(=O)c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C21H14F2N2O2S/c1-27-17-4-2-13(3-5-17)20-18(25-8-9-28-21(25)24-20)6-7-19(26)14-10-15(22)12-16(23)11-14/h2-12H,1H3/b7-6+
InChIKeyXQAHSDNITBLLGE-VOTSOKGWSA-N
XLogP5.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.42
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (CID 51353477) is (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is COc1ccc(-c2nc3sccn3c2/C=C/C(=O)c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The InChIKey is XQAHSDNITBLLGE-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H14F2N2O2S/c1-27-17-4-2-13(3-5-17)20-18(25-8-9-28-21(25)24-20)6-7-19(26)14-10-15(22)12-16(23)11-14/h2-12H,1H3/b7-6+.
What are the key properties of (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
(E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one has a molecular weight of 396.42 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-difluorophenyl)-3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 51353477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).