prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98372851) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98372851
Molecular Formula	C26H26N4O3S
Molecular Weight	474.59 g/mol
Exact Mass	474.17
IUPAC Name	prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccn3)N2[C@H]1c1ccccc1C
InChI	InChI=1S/C26H26N4O3S/c1-4-13-33-25(32)23-18(3)29-26-30(24(23)21-11-6-5-9-17(21)2)20(16-34-26)14-22(31)28-15-19-10-7-8-12-27-19/h4-12,16,24H,1,13-15H2,2-3H3,(H,28,31)/t24-/m0/s1
InChIKey	KYUHKVSDDULDAL-DEOSSOPVSA-N
XLogP	4.40
TPSA	83.89 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98372851) is prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccn3)N2[C@H]1c1ccccc1C.

What is the InChIKey of prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KYUHKVSDDULDAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-4-13-33-25(32)23-18(3)29-26-30(24(23)21-11-6-5-9-17(21)2)20(16-34-26)14-22(31)28-15-19-10-7-8-12-27-19/h4-12,16,24H,1,13-15H2,2-3H3,(H,28,31)/t24-/m0/s1.

What are the key properties of prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 474.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98372851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).