propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H30N2O6S2 — CID 5119156

About propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5119156) has the molecular formula C28H30N2O6S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5119156
• Molecular Formula: C28H30N2O6S2
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.15
• IUPAC Name: propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1OC
• InChI: InChI=1S/C28H30N2O6S2/c1-15(2)36-27(32)23-16(3)29-28-30(24(23)18-8-10-19(37-7)11-9-18)26(31)22(38-28)14-17-12-20(33-4)25(35-6)21(13-17)34-5/h8-15,24H,1-7H3
• InChIKey: XDLKIKKQLJJMLF-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 88.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5119156) is propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1OC.

What is the InChIKey of propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XDLKIKKQLJJMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6S2/c1-15(2)36-27(32)23-16(3)29-28-30(24(23)18-8-10-19(37-7)11-9-18)26(31)22(38-28)14-17-12-20(33-4)25(35-6)21(13-17)34-5/h8-15,24H,1-7H3.

What are the key properties of propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5119156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).