2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H34N2O8S — CID 126018747

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

2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126018747) has the molecular formula C30H34N2O8S and a molecular weight of 582.68 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126018747
• Molecular Formula: C30H34N2O8S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.20
• IUPAC Name: 2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n21
• InChI: InChI=1S/C30H34N2O8S/c1-7-13-39-27-21(9-8-10-22(27)37-5)26-25(29(34)40-15-14-35-3)18(2)31-30-32(26)28(33)24(41-30)16-19-11-12-20(36-4)17-23(19)38-6/h8-12,16-17,26H,7,13-15H2,1-6H3/b24-16+/t26-/m0/s1
• InChIKey: HUWWJYMXBFIZRR-MKWGYRPRSA-N
• XLogP: 3.24
• TPSA: 106.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126018747) is 2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OC)cc3OC)c(=O)n21.

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

The InChIKey is HUWWJYMXBFIZRR-MKWGYRPRSA-N. The full InChI is InChI=1S/C30H34N2O8S/c1-7-13-39-27-21(9-8-10-22(27)37-5)26-25(29(34)40-15-14-35-3)18(2)31-30-32(26)28(33)24(41-30)16-19-11-12-20(36-4)17-23(19)38-6/h8-12,16-17,26H,7,13-15H2,1-6H3/b24-16+/t26-/m0/s1.

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

2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 582.68 g/mol, XLogP of 3.24, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-2-propoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126018747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).