acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H26N2O5S2 — CID 56684035

About acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 56684035) has the molecular formula C29H26N2O5S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 56684035
• Molecular Formula: C29H26N2O5S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.13
• IUPAC Name: acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC(=O)O.CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1
• InChI: InChI=1S/C27H22N2O3S2.C2H4O2/c1-17-10-12-19(13-11-17)15-22-25(30)29-24(21-9-6-14-33-21)23(18(2)28-27(29)34-22)26(31)32-16-20-7-4-3-5-8-20;1-2(3)4/h3-15,24H,16H2,1-2H3;1H3,(H,3,4)/b22-15+
• InChIKey: CHDCSYDJULCNLL-WXXHTBLMSA-N
• XLogP: 4.44
• TPSA: 97.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 56684035) is acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC(=O)O.CC1=C(C(=O)OCc2ccccc2)C(c2cccs2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1.

What is the InChIKey of acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is CHDCSYDJULCNLL-WXXHTBLMSA-N. The full InChI is InChI=1S/C27H22N2O3S2.C2H4O2/c1-17-10-12-19(13-11-17)15-22-25(30)29-24(21-9-6-14-33-21)23(18(2)28-27(29)34-22)26(31)32-16-20-7-4-3-5-8-20;1-2(3)4/h3-15,24H,16H2,1-2H3;1H3,(H,3,4)/b22-15+;.

What are the key properties of acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;benzyl (2E)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 56684035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).