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

C30H31N3O5S — CID 126017660

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

2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126017660) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126017660
• Molecular Formula: C30H31N3O5S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.20
• IUPAC Name: 2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n21
• InChI: InChI=1S/C30H31N3O5S/c1-5-14-37-24-13-9-7-11-21(24)27-26(29(35)38-16-15-36-4)19(3)32-30-33(27)28(34)25(39-30)17-22-18(2)31-23-12-8-6-10-20(22)23/h6-13,17,27,31H,5,14-16H2,1-4H3/b25-17+/t27-/m0/s1
• InChIKey: DLWFKQCWHWEDIC-CSJROMOCSA-N
• XLogP: 4.00
• TPSA: 94.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126017660) is 2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccccc1[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)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DLWFKQCWHWEDIC-CSJROMOCSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-5-14-37-24-13-9-7-11-21(24)27-26(29(35)38-16-15-36-4)19(3)32-30-33(27)28(34)25(39-30)17-22-18(2)31-23-12-8-6-10-20(22)23/h6-13,17,27,31H,5,14-16H2,1-4H3/b25-17+/t27-/m0/s1.

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

2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (2E,5S)-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126017660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).