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

C24H24FN3O5S — CID 53204747

IUPACethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cc(OC)c(O)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C24H24FN3O5S/c1-5-33-23(30)21-13(2)28-22(26-12-14-6-8-16(25)9-7-14)19(27-24(28)34-21)15-10-17(31-3)20(29)18(11-15)32-4/h6-11,26,29H,5,12H2,1-4H3
InChIKeyUZRPIVUPTRUQKE-UHFFFAOYSA-N
MW485.54 g/mol
LogP5.02
Rot. Bonds8

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

ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204747) has the molecular formula C24H24FN3O5S and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204747
Molecular FormulaC24H24FN3O5S
Molecular Weight485.54 g/mol
Exact Mass485.14
IUPAC Nameethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cc(OC)c(O)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C24H24FN3O5S/c1-5-33-23(30)21-13(2)28-22(26-12-14-6-8-16(25)9-7-14)19(27-24(28)34-21)15-10-17(31-3)20(29)18(11-15)32-4/h6-11,26,29H,5,12H2,1-4H3
InChIKeyUZRPIVUPTRUQKE-UHFFFAOYSA-N
XLogP5.02
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204747) is ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3cc(OC)c(O)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is UZRPIVUPTRUQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5S/c1-5-33-23(30)21-13(2)28-22(26-12-14-6-8-16(25)9-7-14)19(27-24(28)34-21)15-10-17(31-3)20(29)18(11-15)32-4/h6-11,26,29H,5,12H2,1-4H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3,5-dimethoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).