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

C31H23N3O7S — CID 3631572

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

methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3631572) has the molecular formula C31H23N3O7S and a molecular weight of 581.61 g/mol. Its IUPAC name is methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3631572
• Molecular Formula: C31H23N3O7S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.13
• IUPAC Name: methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCN1C(=O)C(=c2sc3n(c2=O)C(c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21
• InChI: InChI=1S/C31H23N3O7S/c1-4-15-33-21-9-6-5-8-20(21)24(27(33)35)26-28(36)34-25(23(30(38)39-3)17(2)32-31(34)42-26)18-11-13-19(14-12-18)41-29(37)22-10-7-16-40-22/h4-14,16,25H,1,15H2,2-3H3
• InChIKey: MSRJYJBULXEBDR-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 120.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3631572) is methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCN1C(=O)C(=c2sc3n(c2=O)C(c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21.

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

The InChIKey is MSRJYJBULXEBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O7S/c1-4-15-33-21-9-6-5-8-20(21)24(27(33)35)26-28(36)34-25(23(30(38)39-3)17(2)32-31(34)42-26)18-11-13-19(14-12-18)41-29(37)22-10-7-16-40-22/h4-14,16,25H,1,15H2,2-3H3.

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

methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 581.61 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-(furan-2-carbonyloxy)phenyl]-7-methyl-3-oxo-2-(2-oxo-1-prop-2-enylindol-3-ylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3631572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).