ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate

C25H26FN3O5S — CID 53204748

IUPACethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cc(OC)c(OC)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C25H26FN3O5S/c1-6-34-24(30)22-14(2)29-23(27-13-15-7-9-17(26)10-8-15)20(28-25(29)35-22)16-11-18(31-3)21(33-5)19(12-16)32-4/h7-12,27H,6,13H2,1-5H3
InChIKeyJGHGKTKMWAJVBG-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.32
Rot. Bonds9

About ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate

ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204748) has the molecular formula C25H26FN3O5S and a molecular weight of 499.56 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204748
Molecular FormulaC25H26FN3O5S
Molecular Weight499.56 g/mol
Exact Mass499.16
IUPAC Nameethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cc(OC)c(OC)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C25H26FN3O5S/c1-6-34-24(30)22-14(2)29-23(27-13-15-7-9-17(26)10-8-15)20(28-25(29)35-22)16-11-18(31-3)21(33-5)19(12-16)32-4/h7-12,27H,6,13H2,1-5H3
InChIKeyJGHGKTKMWAJVBG-UHFFFAOYSA-N
XLogP5.32
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204748) is ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3cc(OC)c(OC)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is JGHGKTKMWAJVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5S/c1-6-34-24(30)22-14(2)29-23(27-13-15-7-9-17(26)10-8-15)20(28-25(29)35-22)16-11-18(31-3)21(33-5)19(12-16)32-4/h7-12,27H,6,13H2,1-5H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 499.56 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylamino]-3-methyl-6-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).