2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H32Cl2N2O6S — CID 3480202

About 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3480202) has the molecular formula C30H32Cl2N2O6S and a molecular weight of 619.57 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3480202
• Molecular Formula: C30H32Cl2N2O6S
• Molecular Weight: 619.57 g/mol
• Exact Mass: 618.14
• IUPAC Name: 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCCOc1ccc(C2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(Cl)c(Cl)c4)c(=O)n32)cc1OC
• InChI: InChI=1S/C30H32Cl2N2O6S/c1-5-6-7-12-39-23-11-9-20(17-24(23)38-4)27-26(29(36)40-14-13-37-3)18(2)33-30-34(27)28(35)25(41-30)16-19-8-10-21(31)22(32)15-19/h8-11,15-17,27H,5-7,12-14H2,1-4H3
• InChIKey: RSKUGIILLWPDFR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3480202) is 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCCOc1ccc(C2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(Cl)c(Cl)c4)c(=O)n32)cc1OC.

What is the InChIKey of 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RSKUGIILLWPDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N2O6S/c1-5-6-7-12-39-23-11-9-20(17-24(23)38-4)27-26(29(36)40-14-13-37-3)18(2)33-30-34(27)28(35)25(41-30)16-19-8-10-21(31)22(32)15-19/h8-11,15-17,27H,5-7,12-14H2,1-4H3.

What are the key properties of 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.57 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(3,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3480202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).