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

C27H28N4O5S — CID 42831741

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

propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831741) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831741
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: propan-2-yl 3-[2-[benzyl(methyl)amino]-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(c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C27H28N4O5S/c1-17(2)36-26(33)24-18(3)28-27-30(25(24)20-10-12-21(13-11-20)31(34)35)22(16-37-27)14-23(32)29(4)15-19-8-6-5-7-9-19/h5-13,16-17,25H,14-15H2,1-4H3
• InChIKey: LCRKWCQPLFXPSL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 105.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
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 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831741) is propan-2-yl 3-[2-[benzyl(methyl)amino]-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 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 3-[2-[benzyl(methyl)amino]-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(c2ccc([N+](=O)[O-])cc2)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1.

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

The InChIKey is LCRKWCQPLFXPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-17(2)36-26(33)24-18(3)28-27-30(25(24)20-10-12-21(13-11-20)31(34)35)22(16-37-27)14-23(32)29(4)15-19-8-6-5-7-9-19/h5-13,16-17,25H,14-15H2,1-4H3.

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

propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).