2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H40N2O7S — CID 4626721

About 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4626721) has the molecular formula C33H40N2O7S and a molecular weight of 608.76 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4626721
• Molecular Formula: C33H40N2O7S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.26
• IUPAC Name: 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(OCCC(C)C)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1O
• InChI: InChI=1S/C33H40N2O7S/c1-8-40-26-15-22(9-11-24(26)36)16-28-31(37)35-30(23-10-12-25(27(17-23)39-7)41-14-13-19(2)3)29(21(6)34-33(35)43-28)32(38)42-18-20(4)5/h9-12,15-17,19-20,30,36H,8,13-14,18H2,1-7H3
• InChIKey: CBYJGXDBZYCMCX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4626721) is 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1cc(C=c2sc3n(c2=O)C(c2ccc(OCCC(C)C)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)ccc1O.

What is the InChIKey of 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CBYJGXDBZYCMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O7S/c1-8-40-26-15-22(9-11-24(26)36)16-28-31(37)35-30(23-10-12-25(27(17-23)39-7)41-14-13-19(2)3)29(21(6)34-33(35)43-28)32(38)42-18-20(4)5/h9-12,15-17,19-20,30,36H,8,13-14,18H2,1-7H3.

What are the key properties of 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.76 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4626721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).