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

C23H20Cl2N2O3S2 — CID 117069241

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

2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 117069241) has the molecular formula C23H20Cl2N2O3S2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 117069241
• Molecular Formula: C23H20Cl2N2O3S2
• Molecular Weight: 507.46 g/mol
• Exact Mass: 506.03
• IUPAC Name: 2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)C(c2cccs2)n2c(s/c(=C/c3c(Cl)cccc3Cl)c2=O)=N1
• InChI: InChI=1S/C23H20Cl2N2O3S2/c1-12(2)11-30-22(29)19-13(3)26-23-27(20(19)17-8-5-9-31-17)21(28)18(32-23)10-14-15(24)6-4-7-16(14)25/h4-10,12,20H,11H2,1-3H3/b18-10+
• InChIKey: YMQNZCUVAYPXLF-VCHYOVAHSA-N
• XLogP: 4.80
• TPSA: 60.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 117069241) is 2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)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 2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccs2)n2c(s/c(=C/c3c(Cl)cccc3Cl)c2=O)=N1.

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

The InChIKey is YMQNZCUVAYPXLF-VCHYOVAHSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3S2/c1-12(2)11-30-22(29)19-13(3)26-23-27(20(19)17-8-5-9-31-17)21(28)18(32-23)10-14-15(24)6-4-7-16(14)25/h4-10,12,20H,11H2,1-3H3/b18-10+.

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

2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (2E)-2-[(2,6-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 117069241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).