methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H16BrClN2O3S — CID 39861491

About methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 39861491) has the molecular formula C22H16BrClN2O3S and a molecular weight of 503.81 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 39861491
• Molecular Formula: C22H16BrClN2O3S
• Molecular Weight: 503.81 g/mol
• Exact Mass: 501.98
• IUPAC Name: methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C22H16BrClN2O3S/c1-12-18(21(28)29-2)19(15-5-3-4-6-16(15)24)26-20(27)17(30-22(26)25-12)11-13-7-9-14(23)10-8-13/h3-11,19H,1-2H3/b17-11-/t19-/m1/s1
• InChIKey: NABCNEYBOLLDJZ-DPWKNNTCSA-N
• XLogP: 3.82
• TPSA: 60.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.81
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 39861491) is methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccccc1Cl.

What is the InChIKey of methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NABCNEYBOLLDJZ-DPWKNNTCSA-N. The full InChI is InChI=1S/C22H16BrClN2O3S/c1-12-18(21(28)29-2)19(15-5-3-4-6-16(15)24)26-20(27)17(30-22(26)25-12)11-13-7-9-14(23)10-8-13/h3-11,19H,1-2H3/b17-11-/t19-/m1/s1.

What are the key properties of methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 503.81 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[(4-bromophenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 39861491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).