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

C28H25N3O3S2 — CID 27301403

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

benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 27301403) has the molecular formula C28H25N3O3S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 27301403
• Molecular Formula: C28H25N3O3S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.13
• IUPAC Name: benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(N(C)C)cc3)c2=O)=N1
• InChI: InChI=1S/C28H25N3O3S2/c1-18-24(27(33)34-17-20-8-5-4-6-9-20)25(22-10-7-15-35-22)31-26(32)23(36-28(31)29-18)16-19-11-13-21(14-12-19)30(2)3/h4-16,25H,17H2,1-3H3/b23-16+/t25-/m0/s1
• InChIKey: VRBCNUJAPLWPFZ-ZMIGGIFCSA-N
• XLogP: 4.11
• TPSA: 63.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 27301403) is benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(N(C)C)cc3)c2=O)=N1.

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

The InChIKey is VRBCNUJAPLWPFZ-ZMIGGIFCSA-N. The full InChI is InChI=1S/C28H25N3O3S2/c1-18-24(27(33)34-17-20-8-5-4-6-9-20)25(22-10-7-15-35-22)31-26(32)23(36-28(31)29-18)16-19-11-13-21(14-12-19)30(2)3/h4-16,25H,17H2,1-3H3/b23-16+/t25-/m0/s1.

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

benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 27301403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).