ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

C22H20FN3O3S — CID 53204739

IUPACethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(O)cc3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C22H20FN3O3S/c1-3-29-21(28)19-13(2)26-20(24-12-14-4-8-16(23)9-5-14)18(25-22(26)30-19)15-6-10-17(27)11-7-15/h4-11,24,27H,3,12H2,1-2H3
InChIKeyORIRZMGIABBRCC-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.00
Rot. Bonds6

About ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate

ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204739) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204739
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Nameethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(O)cc3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C22H20FN3O3S/c1-3-29-21(28)19-13(2)26-20(24-12-14-4-8-16(23)9-5-14)18(25-22(26)30-19)15-6-10-17(27)11-7-15/h4-11,24,27H,3,12H2,1-2H3
InChIKeyORIRZMGIABBRCC-UHFFFAOYSA-N
XLogP5.00
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204739) is ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccc(O)cc3)c(NCc3ccc(F)cc3)n2c1C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is ORIRZMGIABBRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-3-29-21(28)19-13(2)26-20(24-12-14-4-8-16(23)9-5-14)18(25-22(26)30-19)15-6-10-17(27)11-7-15/h4-11,24,27H,3,12H2,1-2H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).