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

C23H20FN3O4S — CID 122191098

IUPAC(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sc(C)nn23)cc(OC)c1OC
InChIInChI=1S/C23H20FN3O4S/c1-13-26-27-17(21(25-23(27)32-13)14-5-7-16(24)8-6-14)9-10-18(28)15-11-19(29-2)22(31-4)20(12-15)30-3/h5-12H,1-4H3/b10-9+
InChIKeyGTEOUECTWZVNMW-MDZDMXLPSA-N
MW453.50 g/mol
LogP4.83
Rot. Bonds7

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

(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 122191098) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID122191098
Molecular FormulaC23H20FN3O4S
Molecular Weight453.50 g/mol
Exact Mass453.12
IUPAC Name(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sc(C)nn23)cc(OC)c1OC
InChIInChI=1S/C23H20FN3O4S/c1-13-26-27-17(21(25-23(27)32-13)14-5-7-16(24)8-6-14)9-10-18(28)15-11-19(29-2)22(31-4)20(12-15)30-3/h5-12H,1-4H3/b10-9+
InChIKeyGTEOUECTWZVNMW-MDZDMXLPSA-N
XLogP4.83
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 122191098) is (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3sc(C)nn23)cc(OC)c1OC.
What is the InChIKey of (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GTEOUECTWZVNMW-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-13-26-27-17(21(25-23(27)32-13)14-5-7-16(24)8-6-14)9-10-18(28)15-11-19(29-2)22(31-4)20(12-15)30-3/h5-12H,1-4H3/b10-9+.
What are the key properties of (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 453.50 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-fluorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 122191098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).