ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H31N3O4S — CID 129443220

About ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443220) has the molecular formula C35H31N3O4S and a molecular weight of 589.72 g/mol. Its IUPAC name is ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443220
• Molecular Formula: C35H31N3O4S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.20
• IUPAC Name: ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C35H31N3O4S/c1-5-42-34(40)30-31(24-12-7-6-8-13-24)36-35-38(32(30)29-26-14-10-9-11-23(26)17-20-27(29)41-4)33(39)28(43-35)21-22-15-18-25(19-16-22)37(2)3/h6-21,32H,5H2,1-4H3/t32-/m0/s1
• InChIKey: LWCUHIOBJSVVRY-YTTGMZPUSA-N
• XLogP: 5.16
• TPSA: 73.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	5.16
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 ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443220) is ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is LWCUHIOBJSVVRY-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H31N3O4S/c1-5-42-34(40)30-31(24-12-7-6-8-13-24)36-35-38(32(30)29-26-14-10-9-11-23(26)17-20-27(29)41-4)33(39)28(43-35)21-22-15-18-25(19-16-22)37(2)3/h6-21,32H,5H2,1-4H3/t32-/m0/s1.

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

ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.72 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).