ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H23BrN2O3S2 — CID 50874319

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

ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 50874319) has the molecular formula C24H23BrN2O3S2 and a molecular weight of 531.50 g/mol. Its IUPAC name is ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 50874319
• Molecular Formula: C24H23BrN2O3S2
• Molecular Weight: 531.50 g/mol
• Exact Mass: 530.03
• IUPAC Name: ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C24H23BrN2O3S2/c1-5-30-23(29)20-14(4)26-24-27(21(20)16-8-6-15(7-9-16)13(2)3)22(28)18(32-24)12-17-10-11-19(25)31-17/h6-13,21H,5H2,1-4H3/b18-12+
• InChIKey: YDMNCDILLBCXKH-LDADJPATSA-N
• XLogP: 4.75
• 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	531.50
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 50874319) is ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is YDMNCDILLBCXKH-LDADJPATSA-N. The full InChI is InChI=1S/C24H23BrN2O3S2/c1-5-30-23(29)20-14(4)26-24-27(21(20)16-8-6-15(7-9-16)13(2)3)22(28)18(32-24)12-17-10-11-19(25)31-17/h6-13,21H,5H2,1-4H3/b18-12+.

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

ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 531.50 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(5-bromothiophen-2-yl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 50874319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).