2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29N3O4S — CID 3911626

About 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3911626) has the molecular formula C29H29N3O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3911626
• Molecular Formula: C29H29N3O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.19
• IUPAC Name: 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=Cc3c[nH]c4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C29H29N3O4S/c1-17(2)19-9-11-20(12-10-19)26-25(28(34)36-14-13-35-4)18(3)31-29-32(26)27(33)24(37-29)15-21-16-30-23-8-6-5-7-22(21)23/h5-12,15-17,26,30H,13-14H2,1-4H3
• InChIKey: IEPCCKGCZBWDPG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 85.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3911626) is 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3c[nH]c4ccccc34)c(=O)n2C1c1ccc(C(C)C)cc1.

What is the InChIKey of 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IEPCCKGCZBWDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4S/c1-17(2)19-9-11-20(12-10-19)26-25(28(34)36-14-13-35-4)18(3)31-29-32(26)27(33)24(37-29)15-21-16-30-23-8-6-5-7-22(21)23/h5-12,15-17,26,30H,13-14H2,1-4H3.

What are the key properties of 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.64 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-(1H-indol-3-ylmethylidene)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3911626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).