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

C24H24FN3O4S — CID 53204741

IUPACethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cc(OC)cc(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C24H24FN3O4S/c1-5-32-23(29)21-14(2)28-22(26-13-15-6-8-17(25)9-7-15)20(27-24(28)33-21)16-10-18(30-3)12-19(11-16)31-4/h6-12,26H,5,13H2,1-4H3
InChIKeyCYODULUJWZJGEM-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.32
Rot. Bonds8

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

ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204741) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204741
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Nameethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cc(OC)cc(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C24H24FN3O4S/c1-5-32-23(29)21-14(2)28-22(26-13-15-6-8-17(25)9-7-15)20(27-24(28)33-21)16-10-18(30-3)12-19(11-16)31-4/h6-12,26H,5,13H2,1-4H3
InChIKeyCYODULUJWZJGEM-UHFFFAOYSA-N
XLogP5.32
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204741) is ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3cc(OC)cc(OC)c3)c(NCc3ccc(F)cc3)n2c1C.
What is the InChIKey of ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is CYODULUJWZJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-5-32-23(29)21-14(2)28-22(26-13-15-6-8-17(25)9-7-15)20(27-24(28)33-21)16-10-18(30-3)12-19(11-16)31-4/h6-12,26H,5,13H2,1-4H3.
What are the key properties of ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3,5-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).