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

C27H29N5O5S — CID 42831519

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

ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831519) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831519
• Molecular Formula: C27H29N5O5S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.19
• IUPAC Name: ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCCN(C)C)N2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H29N5O5S/c1-4-37-26(34)23-24(18-8-6-5-7-9-18)29-27-31(25(23)19-10-12-20(13-11-19)32(35)36)21(17-38-27)16-22(33)28-14-15-30(2)3/h5-13,17,25H,4,14-16H2,1-3H3,(H,28,33)
• InChIKey: ZCZHFSWMNNPSQW-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 117.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
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 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831519) is ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)NCCN(C)C)N2C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is ZCZHFSWMNNPSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-4-37-26(34)23-24(18-8-6-5-7-9-18)29-27-31(25(23)19-10-12-20(13-11-19)32(35)36)21(17-38-27)16-22(33)28-14-15-30(2)3/h5-13,17,25H,4,14-16H2,1-3H3,(H,28,33).

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

ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 535.63 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-5-(4-nitrophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).