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

C23H22FN3O4S — CID 53204738

IUPACethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(O)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C23H22FN3O4S/c1-4-31-22(29)20-13(2)27-21(25-12-14-5-8-16(24)9-6-14)19(26-23(27)32-20)15-7-10-17(28)18(11-15)30-3/h5-11,25,28H,4,12H2,1-3H3
InChIKeyQZGDWONLPKIAHD-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.01
Rot. Bonds7

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

ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 53204738) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID53204738
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Nameethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3ccc(O)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C
InChIInChI=1S/C23H22FN3O4S/c1-4-31-22(29)20-13(2)27-21(25-12-14-5-8-16(24)9-6-14)19(26-23(27)32-20)15-7-10-17(28)18(11-15)30-3/h5-11,25,28H,4,12H2,1-3H3
InChIKeyQZGDWONLPKIAHD-UHFFFAOYSA-N
XLogP5.01
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 53204738) is ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-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-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)c1sc2nc(-c3ccc(O)c(OC)c3)c(NCc3ccc(F)cc3)n2c1C.
What is the InChIKey of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
The InChIKey is QZGDWONLPKIAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-4-31-22(29)20-13(2)27-21(25-12-14-5-8-16(24)9-6-14)19(26-23(27)32-20)15-7-10-17(28)18(11-15)30-3/h5-11,25,28H,4,12H2,1-3H3.
What are the key properties of ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate?
ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluorophenyl)methylamino]-6-(4-hydroxy-3-methoxyphenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 53204738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).