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

C30H34N2O7S — CID 6168357

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

methyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 6168357) has the molecular formula C30H34N2O7S and a molecular weight of 566.68 g/mol. Its IUPAC name is methyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 6168357
• Molecular Formula: C30H34N2O7S
• Molecular Weight: 566.68 g/mol
• Exact Mass: 566.21
• IUPAC Name: methyl (2Z)-2-[(3,4-dimethoxyphenyl)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)OC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1OC
• InChI: InChI=1S/C30H34N2O7S/c1-7-8-9-14-39-22-13-11-20(17-24(22)37-5)27-26(29(34)38-6)18(2)31-30-32(27)28(33)25(40-30)16-19-10-12-21(35-3)23(15-19)36-4/h10-13,15-17,27H,7-9,14H2,1-6H3/b25-16-
• InChIKey: KIHXSXVTHDVZNR-XYGWBWBKSA-N
• XLogP: 4.00
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.68
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 6168357) is methyl (2Z)-2-[(3,4-dimethoxyphenyl)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 methyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z)-2-[(3,4-dimethoxyphenyl)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)OC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1OC.

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

The InChIKey is KIHXSXVTHDVZNR-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H34N2O7S/c1-7-8-9-14-39-22-13-11-20(17-24(22)37-5)27-26(29(34)38-6)18(2)31-30-32(27)28(33)25(40-30)16-19-10-12-21(35-3)23(15-19)36-4/h10-13,15-17,27H,7-9,14H2,1-6H3/b25-16-.

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

methyl (2Z)-2-[(3,4-dimethoxyphenyl)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 566.68 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(3,4-dimethoxyphenyl)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 6168357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).