ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H34N2O4S2 — CID 5261776

About ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5261776) has the molecular formula C29H34N2O4S2 and a molecular weight of 538.74 g/mol. Its IUPAC name is ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5261776
• Molecular Formula: C29H34N2O4S2
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.20
• IUPAC Name: ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C29H34N2O4S2/c1-9-35-26(34)22-16(2)30-27-31(23(22)20-11-10-12-36-20)25(33)21(37-27)15-17-13-18(28(3,4)5)24(32)19(14-17)29(6,7)8/h10-15,23,32H,9H2,1-8H3
• InChIKey: WUPUUDOOPAGFFT-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 80.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5261776) is ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n2C1c1cccs1.

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

The InChIKey is WUPUUDOOPAGFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S2/c1-9-35-26(34)22-16(2)30-27-31(23(22)20-11-10-12-36-20)25(33)21(37-27)15-17-13-18(28(3,4)5)24(32)19(14-17)29(6,7)8/h10-15,23,32H,9H2,1-8H3.

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

ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.74 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5261776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).