prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H34N2O7S — CID 4629486

About prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4629486) has the molecular formula C31H34N2O7S and a molecular weight of 578.69 g/mol. Its IUPAC name is prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4629486
• Molecular Formula: C31H34N2O7S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.21
• IUPAC Name: prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2C1c1ccc(OCCC(C)C)c(OC)c1
• InChI: InChI=1S/C31H34N2O7S/c1-7-13-40-30(36)27-19(4)32-31-33(29(35)26(41-31)16-20-8-10-22(34)24(15-20)37-5)28(27)21-9-11-23(25(17-21)38-6)39-14-12-18(2)3/h7-11,15-18,28,34H,1,12-14H2,2-6H3
• InChIKey: LQPGMTCCAPFHMU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4629486) is prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2C1c1ccc(OCCC(C)C)c(OC)c1.

What is the InChIKey of prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LQPGMTCCAPFHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O7S/c1-7-13-40-30(36)27-19(4)32-31-33(29(35)26(41-31)16-20-8-10-22(34)24(15-20)37-5)28(27)21-9-11-23(25(17-21)38-6)39-14-12-18(2)3/h7-11,15-18,28,34H,1,12-14H2,2-6H3.

What are the key properties of prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 578.69 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4629486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).