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

C31H33N3O6S — CID 126022504

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

2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126022504) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126022504
• Molecular Formula: C31H33N3O6S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.21
• IUPAC Name: 2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-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/c3c(C)[nH]c4ccccc34)c(=O)n21
• InChI: InChI=1S/C31H33N3O6S/c1-6-14-39-28-21(11-9-13-24(28)38-5)27-26(30(36)40-16-15-37-4)19(3)33-31-34(27)29(35)25(41-31)17-22-18(2)32-23-12-8-7-10-20(22)23/h7-13,17,27,32H,6,14-16H2,1-5H3/b25-17+/t27-/m0/s1
• InChIKey: PKXHPMSXBKTBMH-CSJROMOCSA-N
• XLogP: 4.01
• TPSA: 104.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
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 (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126022504) is 2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-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/c3c(C)[nH]c4ccccc34)c(=O)n21.

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

The InChIKey is PKXHPMSXBKTBMH-CSJROMOCSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-6-14-39-28-21(11-9-13-24(28)38-5)27-26(30(36)40-16-15-37-4)19(3)33-31-34(27)29(35)25(41-31)17-22-18(2)32-23-12-8-7-10-20(22)23/h7-13,17,27,32H,6,14-16H2,1-5H3/b25-17+/t27-/m0/s1.

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

2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 575.69 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-5-(3-methoxy-2-propoxyphenyl)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126022504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).