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

C28H31N3O5S — CID 5291296

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

ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5291296) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5291296
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-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(N(CC)CC)cc3O)c(=O)n2C1c1cccc(OC)c1
• InChI: InChI=1S/C28H31N3O5S/c1-6-30(7-2)20-13-12-18(22(32)16-20)15-23-26(33)31-25(19-10-9-11-21(14-19)35-5)24(27(34)36-8-3)17(4)29-28(31)37-23/h9-16,25,32H,6-8H2,1-5H3/b23-15-
• InChIKey: FAKJPWSTZLZTRL-HAHDFKILSA-N
• XLogP: 3.36
• TPSA: 93.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
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 (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5291296) is ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-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(N(CC)CC)cc3O)c(=O)n2C1c1cccc(OC)c1.

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

The InChIKey is FAKJPWSTZLZTRL-HAHDFKILSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-6-30(7-2)20-13-12-18(22(32)16-20)15-23-26(33)31-25(19-10-9-11-21(14-19)35-5)24(27(34)36-8-3)17(4)29-28(31)37-23/h9-16,25,32H,6-8H2,1-5H3/b23-15-.

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

ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 521.64 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5291296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).