ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29N5O6S — CID 98210108

About ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98210108) has the molecular formula C29H29N5O6S and a molecular weight of 575.65 g/mol. Its IUPAC name is ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98210108
• Molecular Formula: C29H29N5O6S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.18
• IUPAC Name: ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-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)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H29N5O6S/c1-3-40-28(37)25-26(20-8-5-4-6-9-20)30-29-33(27(25)21-10-7-11-22(16-21)34(38)39)23(18-41-29)17-24(36)32-14-12-31(13-15-32)19(2)35/h4-11,16,18,27H,3,12-15,17H2,1-2H3/t27-/m1/s1
• InChIKey: AAYKFEUDXJADQE-HHHXNRCGSA-N
• XLogP: 3.95
• TPSA: 125.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98210108) is ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-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)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AAYKFEUDXJADQE-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29N5O6S/c1-3-40-28(37)25-26(20-8-5-4-6-9-20)30-29-33(27(25)21-10-7-11-22(16-21)34(38)39)23(18-41-29)17-24(36)32-14-12-31(13-15-32)19(2)35/h4-11,16,18,27H,3,12-15,17H2,1-2H3/t27-/m1/s1.

What are the key properties of ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.65 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98210108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).