ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H17Cl2N3O4S — CID 118943802

About ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 118943802) has the molecular formula C22H17Cl2N3O4S and a molecular weight of 490.37 g/mol. Its IUPAC name is ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 118943802
• Molecular Formula: C22H17Cl2N3O4S
• Molecular Weight: 490.37 g/mol
• Exact Mass: 489.03
• IUPAC Name: ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)c(Cl)c3)N2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H17Cl2N3O4S/c1-3-31-21(28)19-12(2)25-22-26(20(19)14-5-4-6-15(9-14)27(29)30)18(11-32-22)13-7-8-16(23)17(24)10-13/h4-11,20H,3H2,1-2H3
• InChIKey: YACUZEJOWGBSBV-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 85.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.37
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 118943802) is ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(c3ccc(Cl)c(Cl)c3)N2C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is YACUZEJOWGBSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4S/c1-3-31-21(28)19-12(2)25-22-26(20(19)14-5-4-6-15(9-14)27(29)30)18(11-32-22)13-7-8-16(23)17(24)10-13/h4-11,20H,3H2,1-2H3.

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

ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.37 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(3,4-dichlorophenyl)-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 118943802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).