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

C26H27N3O5S — CID 5343771

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

ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5343771) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5343771
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C26H27N3O5S/c1-6-34-25(32)22-15(2)27-26-29(23(22)17-8-10-18(11-9-17)28(3)4)24(31)21(35-26)14-16-7-12-20(33-5)19(30)13-16/h7-14,23,30H,6H2,1-5H3/b21-14-
• InChIKey: KCSDFJCFPNLNDJ-STZFKDTASA-N
• XLogP: 2.58
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5343771) is ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(O)c3)c(=O)n2C1c1ccc(N(C)C)cc1.

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

The InChIKey is KCSDFJCFPNLNDJ-STZFKDTASA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-6-34-25(32)22-15(2)27-26-29(23(22)17-8-10-18(11-9-17)28(3)4)24(31)21(35-26)14-16-7-12-20(33-5)19(30)13-16/h7-14,23,30H,6H2,1-5H3/b21-14-.

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

ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5343771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).