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

C21H13F3N2OS — CID 51352581

IUPAC(E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
SMILESCc1cn2c(/C=C/C(=O)c3cc(F)cc(F)c3)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C21H13F3N2OS/c1-12-11-26-18(6-7-19(27)14-8-16(23)10-17(24)9-14)20(25-21(26)28-12)13-2-4-15(22)5-3-13/h2-11H,1H3/b7-6+
InChIKeyRVJIATNLIACRTR-VOTSOKGWSA-N
MW398.41 g/mol
LogP5.68
Rot. Bonds4

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

(E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (PubChem CID 51352581) has the molecular formula C21H13F3N2OS and a molecular weight of 398.41 g/mol. Its IUPAC name is (E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[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-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
PubChem CID51352581
Molecular FormulaC21H13F3N2OS
Molecular Weight398.41 g/mol
Exact Mass398.07
IUPAC Name(E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one
SMILESCc1cn2c(/C=C/C(=O)c3cc(F)cc(F)c3)c(-c3ccc(F)cc3)nc2s1
InChIInChI=1S/C21H13F3N2OS/c1-12-11-26-18(6-7-19(27)14-8-16(23)10-17(24)9-14)20(25-21(26)28-12)13-2-4-15(22)5-3-13/h2-11H,1H3/b7-6+
InChIKeyRVJIATNLIACRTR-VOTSOKGWSA-N
XLogP5.68
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.68
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 (E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[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-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one (CID 51352581) is (E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[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-fluorophenyl)-2-methylimidazo[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-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is Cc1cn2c(/C=C/C(=O)c3cc(F)cc(F)c3)c(-c3ccc(F)cc3)nc2s1.
What is the InChIKey of (E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
The InChIKey is RVJIATNLIACRTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H13F3N2OS/c1-12-11-26-18(6-7-19(27)14-8-16(23)10-17(24)9-14)20(25-21(26)28-12)13-2-4-15(22)5-3-13/h2-11H,1H3/b7-6+.
What are the key properties of (E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one?
(E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one has a molecular weight of 398.41 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,5-difluorophenyl)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 51352581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).