propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H24N4O5S — CID 98356663

About propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356663) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98356663
• Molecular Formula: C22H24N4O5S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NC3CC3)=CSC2=N1
• InChI: InChI=1S/C22H24N4O5S/c1-12(2)31-21(28)19-13(3)23-22-25(17(11-32-22)10-18(27)24-15-6-7-15)20(19)14-4-8-16(9-5-14)26(29)30/h4-5,8-9,11-12,15,20H,6-7,10H2,1-3H3,(H,24,27)/t20-/m0/s1
• InChIKey: STFWLVYHASJKDT-FQEVSTJZSA-N
• XLogP: 3.79
• TPSA: 114.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356663) is propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)NC3CC3)=CSC2=N1.

What is the InChIKey of propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is STFWLVYHASJKDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-12(2)31-21(28)19-13(3)23-22-25(17(11-32-22)10-18(27)24-15-6-7-15)20(19)14-4-8-16(9-5-14)26(29)30/h4-5,8-9,11-12,15,20H,6-7,10H2,1-3H3,(H,24,27)/t20-/m0/s1.

What are the key properties of propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).