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

C23H22FN3O3S — CID 53204751

IUPACethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccccc3OC)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C23H22FN3O3S/c1-4-30-22(28)20-14(2)27-21(25-13-15-9-11-16(24)12-10-15)19(26-23(27)31-20)17-7-5-6-8-18(17)29-3/h5-12,25H,4,13H2,1-3H3
InChIKeyVHXKOUWJWCAWLD-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.31
Rot. Bonds7

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

ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204751) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204751
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Nameethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccccc3OC)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C23H22FN3O3S/c1-4-30-22(28)20-14(2)27-21(25-13-15-9-11-16(24)12-10-15)19(26-23(27)31-20)17-7-5-6-8-18(17)29-3/h5-12,25H,4,13H2,1-3H3
InChIKeyVHXKOUWJWCAWLD-UHFFFAOYSA-N
XLogP5.31
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204751) is ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccccc3OC)c(NCc3ccc(F)cc3)n2c1C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is VHXKOUWJWCAWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-4-30-22(28)20-14(2)27-21(25-13-15-9-11-16(24)12-10-15)19(26-23(27)31-20)17-7-5-6-8-18(17)29-3/h5-12,25H,4,13H2,1-3H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylamino]-6-(2-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).