methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H28N2O7S — CID 126172766

About methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126172766) has the molecular formula C31H28N2O7S and a molecular weight of 572.64 g/mol. Its IUPAC name is methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126172766
• Molecular Formula: C31H28N2O7S
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.16
• IUPAC Name: methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)c1cccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(C)c(OC)c3)C(C(=O)OC)=C(C)N=4)o2)c1
• InChI: InChI=1S/C31H28N2O7S/c1-6-39-29(35)21-9-7-8-19(14-21)23-13-12-22(40-23)16-25-28(34)33-27(20-11-10-17(2)24(15-20)37-4)26(30(36)38-5)18(3)32-31(33)41-25/h7-16,27H,6H2,1-5H3/b25-16+/t27-/m0/s1
• InChIKey: DWTIJRBCLSOKMN-QPJBPQEWSA-N
• XLogP: 4.16
• TPSA: 109.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126172766) is methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1cccc(-c2ccc(/C=c3/sc4n(c3=O)[C@@H](c3ccc(C)c(OC)c3)C(C(=O)OC)=C(C)N=4)o2)c1.

What is the InChIKey of methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DWTIJRBCLSOKMN-QPJBPQEWSA-N. The full InChI is InChI=1S/C31H28N2O7S/c1-6-39-29(35)21-9-7-8-19(14-21)23-13-12-22(40-23)16-25-28(34)33-27(20-11-10-17(2)24(15-20)37-4)26(30(36)38-5)18(3)32-31(33)41-25/h7-16,27H,6H2,1-5H3/b25-16+/t27-/m0/s1.

What are the key properties of methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 572.64 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126172766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).