ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O3S2 — CID 5343582

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

ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5343582) has the molecular formula C28H31N3O3S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5343582
• Molecular Formula: C28H31N3O3S2
• Molecular Weight: 521.71 g/mol
• Exact Mass: 521.18
• IUPAC Name: ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2C1c1ccc(SC)cc1
• InChI: InChI=1S/C28H31N3O3S2/c1-6-30(7-2)21-13-9-19(10-14-21)17-23-26(32)31-25(20-11-15-22(35-5)16-12-20)24(27(33)34-8-3)18(4)29-28(31)36-23/h9-17,25H,6-8H2,1-5H3/b23-17-
• InChIKey: SWAQXLPCMOCYEX-QJOMJCCJSA-N
• XLogP: 4.37
• TPSA: 63.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.71
LogP ≤ 5	4.37
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 (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5343582) is ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2C1c1ccc(SC)cc1.

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

The InChIKey is SWAQXLPCMOCYEX-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H31N3O3S2/c1-6-30(7-2)21-13-9-19(10-14-21)17-23-26(32)31-25(20-11-15-22(35-5)16-12-20)24(27(33)34-8-3)18(4)29-28(31)36-23/h9-17,25H,6-8H2,1-5H3/b23-17-.

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

ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.71 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5343582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).