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

C32H28Cl2N2O6S — CID 6120304

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

2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6120304) has the molecular formula C32H28Cl2N2O6S and a molecular weight of 639.56 g/mol. Its IUPAC name is 2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6120304
• Molecular Formula: C32H28Cl2N2O6S
• Molecular Weight: 639.56 g/mol
• Exact Mass: 638.10
• IUPAC Name: 2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C32H28Cl2N2O6S/c1-19-28(31(38)41-14-13-39-2)29(22-10-12-25(26(15-22)40-3)42-18-20-7-5-4-6-8-20)36-30(37)27(43-32(36)35-19)16-21-9-11-23(33)17-24(21)34/h4-12,15-17,29H,13-14,18H2,1-3H3/b27-16-
• InChIKey: CMWNRBUCCASALC-YUMHPJSZSA-N
• XLogP: 5.32
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.56
LogP ≤ 5	5.32
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 (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6120304) is 2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2C1c1ccc(OCc2ccccc2)c(OC)c1.

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

The InChIKey is CMWNRBUCCASALC-YUMHPJSZSA-N. The full InChI is InChI=1S/C32H28Cl2N2O6S/c1-19-28(31(38)41-14-13-39-2)29(22-10-12-25(26(15-22)40-3)42-18-20-7-5-4-6-8-20)36-30(37)27(43-32(36)35-19)16-21-9-11-23(33)17-24(21)34/h4-12,15-17,29H,13-14,18H2,1-3H3/b27-16-.

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

2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.56 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 6120304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).