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

C27H27N3O5S — CID 4050600

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

ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4050600) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4050600
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3C)OCO4)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H27N3O5S/c1-6-33-26(32)23-16(3)28-27-30(24(23)17-7-9-19(10-8-17)29(4)5)25(31)22(36-27)13-18-12-21-20(11-15(18)2)34-14-35-21/h7-13,24H,6,14H2,1-5H3
• InChIKey: VATQZPQDAIPFME-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4050600) is ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3C)OCO4)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is VATQZPQDAIPFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-6-33-26(32)23-16(3)28-27-30(24(23)17-7-9-19(10-8-17)29(4)5)25(31)22(36-27)13-18-12-21-20(11-15(18)2)34-14-35-21/h7-13,24H,6,14H2,1-5H3.

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

ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-(dimethylamino)phenyl]-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4050600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).