ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate

C22H22N4O2S — CID 58207876

IUPACethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(-c3cnc(NC(C)C)s3)cc(-c3ccccc3)c2n1
InChIInChI=1S/C22H22N4O2S/c1-4-28-21(27)18-13-26-12-16(19-11-23-22(29-19)24-14(2)3)10-17(20(26)25-18)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,23,24)
InChIKeyZJITZBRAFLDCAG-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.12
Rot. Bonds6

About ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate

ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 58207876) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID58207876
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Nameethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1cn2cc(-c3cnc(NC(C)C)s3)cc(-c3ccccc3)c2n1
InChIInChI=1S/C22H22N4O2S/c1-4-28-21(27)18-13-26-12-16(19-11-23-22(29-19)24-14(2)3)10-17(20(26)25-18)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,23,24)
InChIKeyZJITZBRAFLDCAG-UHFFFAOYSA-N
XLogP5.12
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate (CID 58207876) is ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1cn2cc(-c3cnc(NC(C)C)s3)cc(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is ZJITZBRAFLDCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-28-21(27)18-13-26-12-16(19-11-23-22(29-19)24-14(2)3)10-17(20(26)25-18)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,23,24).
What are the key properties of ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 406.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-phenyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 58207876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).