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

C29H22Cl2N2O5S — CID 98171888

About prop-2-enyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-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-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98171888) has the molecular formula C29H22Cl2N2O5S and a molecular weight of 581.48 g/mol. Its IUPAC name is prop-2-enyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-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-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98171888
• Molecular Formula: C29H22Cl2N2O5S
• Molecular Weight: 581.48 g/mol
• Exact Mass: 580.06
• IUPAC Name: prop-2-enyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-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/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C29H22Cl2N2O5S/c1-4-13-37-28(35)25-16(2)32-29-33(26(25)17-5-8-19(36-3)9-6-17)27(34)24(39-29)15-20-10-12-23(38-20)18-7-11-21(30)22(31)14-18/h4-12,14-15,26H,1,13H2,2-3H3/b24-15+/t26-/m0/s1
• InChIKey: RGKSTJBSTKZPIO-GVMLUORFSA-N
• XLogP: 5.54
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	5.54
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-(3,4-dichlorophenyl)furan-2-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-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98171888) is prop-2-enyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-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-[[5-(3,4-dichlorophenyl)furan-2-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-[[5-(3,4-dichlorophenyl)furan-2-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/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is RGKSTJBSTKZPIO-GVMLUORFSA-N. The full InChI is InChI=1S/C29H22Cl2N2O5S/c1-4-13-37-28(35)25-16(2)32-29-33(26(25)17-5-8-19(36-3)9-6-17)27(34)24(39-29)15-20-10-12-23(38-20)18-7-11-21(30)22(31)14-18/h4-12,14-15,26H,1,13H2,2-3H3/b24-15+/t26-/m0/s1.

What are the key properties of prop-2-enyl (2E,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-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-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 581.48 g/mol, XLogP of 5.54, 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-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98171888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).