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

C28H30N2O4S — CID 23797072

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

ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23797072) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23797072
• Molecular Formula: C28H30N2O4S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.19
• IUPAC Name: ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C28H30N2O4S/c1-7-34-26(32)23-17(2)29-27-30(24(23)19-11-13-20(14-12-19)28(3,4)5)25(31)22(35-27)16-18-9-8-10-21(15-18)33-6/h8-16,24H,7H2,1-6H3
• InChIKey: JWQSKZBJPPOYGC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23797072) is ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(OC)c3)c(=O)n2C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is JWQSKZBJPPOYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c1-7-34-26(32)23-17(2)29-27-30(24(23)19-11-13-20(14-12-19)28(3,4)5)25(31)22(35-27)16-18-9-8-10-21(15-18)33-6/h8-16,24H,7H2,1-6H3.

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

ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-tert-butylphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23797072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).