ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H26N4O5S — CID 98425442

About ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98425442) has the molecular formula C26H26N4O5S and a molecular weight of 506.58 g/mol. Its IUPAC name is ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98425442
• Molecular Formula: C26H26N4O5S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.16
• IUPAC Name: ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N(C)CC)N2[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H26N4O5S/c1-4-28(3)21(31)15-20-16-36-26-27-23(17-10-7-6-8-11-17)22(25(32)35-5-2)24(29(20)26)18-12-9-13-19(14-18)30(33)34/h6-14,16,24H,4-5,15H2,1-3H3/t24-/m0/s1
• InChIKey: ZSIVKYADKZWNTP-DEOSSOPVSA-N
• XLogP: 4.74
• TPSA: 105.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.74
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 ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98425442) is ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N(C)CC)N2[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ZSIVKYADKZWNTP-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4O5S/c1-4-28(3)21(31)15-20-16-36-26-27-23(17-10-7-6-8-11-17)22(25(32)35-5-2)24(29(20)26)18-12-9-13-19(14-18)30(33)34/h6-14,16,24H,4-5,15H2,1-3H3/t24-/m0/s1.

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

ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-3-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98425442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).