prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H24N4O6S — CID 98357772

About prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98357772) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98357772
• Molecular Formula: C22H24N4O6S
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.14
• IUPAC Name: prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCOC)N2[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H24N4O6S/c1-4-9-32-21(28)19-14(2)24-22-25(17(13-33-22)12-18(27)23-8-10-31-3)20(19)15-6-5-7-16(11-15)26(29)30/h4-7,11,13,20H,1,8-10,12H2,2-3H3,(H,23,27)/t20-/m1/s1
• InChIKey: NTQPEHPMEJBIRG-HXUWFJFHSA-N
• XLogP: 3.05
• TPSA: 123.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98357772) is prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCOC)N2[C@@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NTQPEHPMEJBIRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-4-9-32-21(28)19-14(2)24-22-25(17(13-33-22)12-18(27)23-8-10-31-3)20(19)15-6-5-7-16(11-15)26(29)30/h4-7,11,13,20H,1,8-10,12H2,2-3H3,(H,23,27)/t20-/m1/s1.

What are the key properties of prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98357772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).