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

C32H30BrN3O5S — CID 129442952

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

ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442952) has the molecular formula C32H30BrN3O5S and a molecular weight of 648.58 g/mol. Its IUPAC name is ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442952
• Molecular Formula: C32H30BrN3O5S
• Molecular Weight: 648.58 g/mol
• Exact Mass: 647.11
• IUPAC Name: ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-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)c(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1OC
• InChI: InChI=1S/C32H30BrN3O5S/c1-6-41-31(38)26-27(20-11-8-7-9-12-20)34-32-36(28(26)21-13-10-14-24(39-4)29(21)40-5)30(37)25(42-32)18-19-15-16-23(35(2)3)22(33)17-19/h7-18,28H,6H2,1-5H3/t28-/m0/s1
• InChIKey: KAQWFRCDFXHVOB-NDEPHWFRSA-N
• XLogP: 4.78
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.58
LogP ≤ 5	4.78
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 ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442952) is ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-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)c(Br)c3)c(=O)n2[C@H]1c1cccc(OC)c1OC.

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

The InChIKey is KAQWFRCDFXHVOB-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H30BrN3O5S/c1-6-41-31(38)26-27(20-11-8-7-9-12-20)34-32-36(28(26)21-13-10-14-24(39-4)29(21)40-5)30(37)25(42-32)18-19-15-16-23(35(2)3)22(33)17-19/h7-18,28H,6H2,1-5H3/t28-/m0/s1.

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

ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 648.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-5-(2,3-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).