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

C29H23ClN2O4S2 — CID 98144076

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

prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98144076) has the molecular formula C29H23ClN2O4S2 and a molecular weight of 563.10 g/mol. Its IUPAC name is prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98144076
• Molecular Formula: C29H23ClN2O4S2
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.08
• IUPAC Name: prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C29H23ClN2O4S2/c1-4-14-35-28(34)25-17(2)31-29-32(26(25)18-8-11-22(37-3)12-9-18)27(33)24(38-29)16-21-10-13-23(36-21)19-6-5-7-20(30)15-19/h4-13,15-16,26H,1,14H2,2-3H3/b24-16+/t26-/m0/s1
• InChIKey: MEFGUTSPIFOZKZ-MKWGYRPRSA-N
• XLogP: 5.60
• TPSA: 73.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98144076) is prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is MEFGUTSPIFOZKZ-MKWGYRPRSA-N. The full InChI is InChI=1S/C29H23ClN2O4S2/c1-4-14-35-28(34)25-17(2)31-29-32(26(25)18-8-11-22(37-3)12-9-18)27(33)24(38-29)16-21-10-13-23(36-21)19-6-5-7-20(30)15-19/h4-13,15-16,26H,1,14H2,2-3H3/b24-16+/t26-/m0/s1.

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

prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 563.10 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98144076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).