benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H24N2O5S2 — CID 98146366

About benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98146366) has the molecular formula C28H24N2O5S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98146366
• Molecular Formula: C28H24N2O5S2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.11
• IUPAC Name: benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)c1OC
• InChI: InChI=1S/C28H24N2O5S2/c1-17-23(27(32)35-16-18-9-5-4-6-10-18)24(21-13-8-14-36-21)30-26(31)22(37-28(30)29-17)15-19-11-7-12-20(33-2)25(19)34-3/h4-15,24H,16H2,1-3H3/b22-15+/t24-/m0/s1
• InChIKey: BGIUXRQFCNLYBG-NLZIUFDSSA-N
• XLogP: 4.06
• TPSA: 79.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98146366) is benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)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 benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCc2ccccc2)=C(C)N=3)c1OC.

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

The InChIKey is BGIUXRQFCNLYBG-NLZIUFDSSA-N. The full InChI is InChI=1S/C28H24N2O5S2/c1-17-23(27(32)35-16-18-9-5-4-6-10-18)24(21-13-8-14-36-21)30-26(31)22(37-28(30)29-17)15-19-11-7-12-20(33-2)25(19)34-3/h4-15,24H,16H2,1-3H3/b22-15+/t24-/m0/s1.

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

benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 532.64 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2E,5R)-2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98146366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).