prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C38H36N4O5S — CID 99693976

About prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99693976) has the molecular formula C38H36N4O5S and a molecular weight of 660.80 g/mol. Its IUPAC name is prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99693976
• Molecular Formula: C38H36N4O5S
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.24
• IUPAC Name: prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C38H36N4O5S/c1-5-7-22-46-31-19-13-26(14-20-31)34-28(24-41(40-34)29-11-9-8-10-12-29)23-32-36(43)42-35(27-15-17-30(45-4)18-16-27)33(37(44)47-21-6-2)25(3)39-38(42)48-32/h6,8-20,23-24,35H,2,5,7,21-22H2,1,3-4H3/b32-23+/t35-/m0/s1
• InChIKey: XCHLKHZCISXQPT-LTJMTCASSA-N
• XLogP: 6.00
• TPSA: 96.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99693976) is prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(-c4ccccc4)nc3-c3ccc(OCCCC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1.

What is the InChIKey of prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XCHLKHZCISXQPT-LTJMTCASSA-N. The full InChI is InChI=1S/C38H36N4O5S/c1-5-7-22-46-31-19-13-26(14-20-31)34-28(24-41(40-34)29-11-9-8-10-12-29)23-32-36(43)42-35(27-15-17-30(45-4)18-16-27)33(37(44)47-21-6-2)25(3)39-38(42)48-32/h6,8-20,23-24,35H,2,5,7,21-22H2,1,3-4H3/b32-23+/t35-/m0/s1.

What are the key properties of prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 660.80 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99693976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).