prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98373103) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98373103
Molecular Formula	C27H28N4O3S
Molecular Weight	488.61 g/mol
Exact Mass	488.19
IUPAC Name	prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1ccc(C)cc1C
InChI	InChI=1S/C27H28N4O3S/c1-5-12-34-26(33)24-19(4)30-27-31(25(24)22-7-6-17(2)13-18(22)3)21(16-35-27)14-23(32)29-15-20-8-10-28-11-9-20/h5-11,13,16,25H,1,12,14-15H2,2-4H3,(H,29,32)/t25-/m0/s1
InChIKey	WDDSSLDVVUCICP-VWLOTQADSA-N
XLogP	4.71
TPSA	83.89 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	4.71
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)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98373103) is prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccncc3)N2[C@H]1c1ccc(C)cc1C.

What is the InChIKey of prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WDDSSLDVVUCICP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-5-12-34-26(33)24-19(4)30-27-31(25(24)22-7-6-17(2)13-18(22)3)21(16-35-27)14-23(32)29-15-20-8-10-28-11-9-20/h5-11,13,16,25H,1,12,14-15H2,2-4H3,(H,29,32)/t25-/m0/s1.

What are the key properties of prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (5S)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 4.71, 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)-5-(2,4-dimethylphenyl)-7-methyl-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98373103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).