2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H25N3O8S — CID 3555927

About 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3555927) has the molecular formula C31H25N3O8S and a molecular weight of 599.62 g/mol. Its IUPAC name is 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3555927
• Molecular Formula: C31H25N3O8S
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.14
• IUPAC Name: 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-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)n2C1c1ccc(OC(=O)c2ccco2)cc1
• InChI: InChI=1S/C31H25N3O8S/c1-17-23(30(38)41-16-15-39-3)25(18-10-12-19(13-11-18)42-29(37)22-9-6-14-40-22)34-28(36)26(43-31(34)32-17)24-20-7-4-5-8-21(20)33(2)27(24)35/h4-14,25H,15-16H2,1-3H3
• InChIKey: MCXKWGGAXPWJRK-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 129.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3555927) is 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-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)n2C1c1ccc(OC(=O)c2ccco2)cc1.

What is the InChIKey of 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MCXKWGGAXPWJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O8S/c1-17-23(30(38)41-16-15-39-3)25(18-10-12-19(13-11-18)42-29(37)22-9-6-14-40-22)34-28(36)26(43-31(34)32-17)24-20-7-4-5-8-21(20)33(2)27(24)35/h4-14,25H,15-16H2,1-3H3.

What are the key properties of 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 599.62 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-2-(1-methyl-2-oxoindol-3-ylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3555927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).