benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H29N3O5S — CID 5208190

About benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5208190) has the molecular formula C32H29N3O5S and a molecular weight of 567.67 g/mol. Its IUPAC name is benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5208190
• Molecular Formula: C32H29N3O5S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.18
• IUPAC Name: benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)c1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=Cc4ccc(N(C)C)cc4)c(=O)n32)cc1
• InChI: InChI=1S/C32H29N3O5S/c1-20-27(31(38)40-19-22-8-6-5-7-9-22)28(23-12-14-24(15-13-23)30(37)39-4)35-29(36)26(41-32(35)33-20)18-21-10-16-25(17-11-21)34(2)3/h5-18,28H,19H2,1-4H3
• InChIKey: AXFXIASMEYNLCD-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 90.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5208190) is benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)c1ccc(C2C(C(=O)OCc3ccccc3)=C(C)N=c3sc(=Cc4ccc(N(C)C)cc4)c(=O)n32)cc1.

What is the InChIKey of benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AXFXIASMEYNLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5S/c1-20-27(31(38)40-19-22-8-6-5-7-9-22)28(23-12-14-24(15-13-23)30(37)39-4)35-29(36)26(41-32(35)33-20)18-21-10-16-25(17-11-21)34(2)3/h5-18,28H,19H2,1-4H3.

What are the key properties of benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 567.67 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5208190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).