2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H21N3O5S2 — CID 3741439

About 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3741439) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3741439
• Molecular Formula: C24H21N3O5S2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.09
• IUPAC Name: 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C24H21N3O5S2/c1-13-17(23(30)32-11-10-31-3)19(16-9-6-12-33-16)27-22(29)20(34-24(27)25-13)18-14-7-4-5-8-15(14)26(2)21(18)28/h4-9,12,19H,10-11H2,1-3H3
• InChIKey: RWHKKTZFZVKBMV-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 90.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	0
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 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3741439) is 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2C1c1cccs1.

What is the InChIKey of 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is RWHKKTZFZVKBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-13-17(23(30)32-11-10-31-3)19(16-9-6-12-33-16)27-22(29)20(34-24(27)25-13)18-14-7-4-5-8-15(14)26(2)21(18)28/h4-9,12,19H,10-11H2,1-3H3.

What are the key properties of 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3741439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).