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

C25H26FN3O4S — CID 53204746

IUPACethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(OCC)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C25H26FN3O4S/c1-5-32-19-12-9-17(13-20(19)31-4)21-23(27-14-16-7-10-18(26)11-8-16)29-15(3)22(24(30)33-6-2)34-25(29)28-21/h7-13,27H,5-6,14H2,1-4H3
InChIKeyGQSQJXQKQBWUSI-UHFFFAOYSA-N
MW483.57 g/mol
LogP5.71
Rot. Bonds9

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

ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204746) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204746
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Nameethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(OCC)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C25H26FN3O4S/c1-5-32-19-12-9-17(13-20(19)31-4)21-23(27-14-16-7-10-18(26)11-8-16)29-15(3)22(24(30)33-6-2)34-25(29)28-21/h7-13,27H,5-6,14H2,1-4H3
InChIKeyGQSQJXQKQBWUSI-UHFFFAOYSA-N
XLogP5.71
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204746) is ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccc(OCC)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C.
What is the InChIKey of ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is GQSQJXQKQBWUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-5-32-19-12-9-17(13-20(19)31-4)21-23(27-14-16-7-10-18(26)11-8-16)29-15(3)22(24(30)33-6-2)34-25(29)28-21/h7-13,27H,5-6,14H2,1-4H3.
What are the key properties of ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-ethoxy-3-methoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).