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

C24H24FN3O3S — CID 53204749

IUPACethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(OCC)cc3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C24H24FN3O3S/c1-4-30-19-12-8-17(9-13-19)20-22(26-14-16-6-10-18(25)11-7-16)28-15(3)21(23(29)31-5-2)32-24(28)27-20/h6-13,26H,4-5,14H2,1-3H3
InChIKeyWFBVNMVQULCIKF-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.70
Rot. Bonds8

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

ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204749) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204749
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Nameethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(OCC)cc3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C24H24FN3O3S/c1-4-30-19-12-8-17(9-13-19)20-22(26-14-16-6-10-18(25)11-7-16)28-15(3)21(23(29)31-5-2)32-24(28)27-20/h6-13,26H,4-5,14H2,1-3H3
InChIKeyWFBVNMVQULCIKF-UHFFFAOYSA-N
XLogP5.70
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204749) is ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccc(OCC)cc3)c(NCc3ccc(F)cc3)n2c1C.
What is the InChIKey of ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is WFBVNMVQULCIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-4-30-19-12-8-17(9-13-19)20-22(26-14-16-6-10-18(25)11-7-16)28-15(3)21(23(29)31-5-2)32-24(28)27-20/h6-13,26H,4-5,14H2,1-3H3.
What are the key properties of ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).