ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H24N2O7S — CID 21169230

About ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21169230) has the molecular formula C29H24N2O7S and a molecular weight of 544.59 g/mol. Its IUPAC name is ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21169230
• Molecular Formula: C29H24N2O7S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.13
• IUPAC Name: ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)cc3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C29H24N2O7S/c1-4-36-28(34)24-17(2)30-29-31(25(24)19-9-13-20(35-3)14-10-19)26(32)23(39-29)16-18-7-11-21(12-8-18)38-27(33)22-6-5-15-37-22/h5-16,25H,4H2,1-3H3/b23-16+
• InChIKey: NDDCWVBCVPCHKE-XQNSMLJCSA-N
• XLogP: 3.62
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21169230) is ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(=O)c4ccco4)cc3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is NDDCWVBCVPCHKE-XQNSMLJCSA-N. The full InChI is InChI=1S/C29H24N2O7S/c1-4-36-28(34)24-17(2)30-29-31(25(24)19-9-13-20(35-3)14-10-19)26(32)23(39-29)16-18-7-11-21(12-8-18)38-27(33)22-6-5-15-37-22/h5-16,25H,4H2,1-3H3/b23-16+.

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

ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 544.59 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[[4-(furan-2-carbonyloxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21169230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).