ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H22BrN3O5S3 — CID 126087343

About ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126087343) has the molecular formula C29H22BrN3O5S3 and a molecular weight of 668.62 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126087343
• Molecular Formula: C29H22BrN3O5S3
• Molecular Weight: 668.62 g/mol
• Exact Mass: 666.99
• IUPAC Name: ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc5ccccc5s4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C29H22BrN3O5S3/c1-4-37-27(35)24-15(2)31-28-33(25(24)16-9-11-20(36-3)18(30)13-16)26(34)22(39-28)14-17-10-12-23(38-17)41-29-32-19-7-5-6-8-21(19)40-29/h5-14,25H,4H2,1-3H3/b22-14+/t25-/m1/s1
• InChIKey: OUMIYTIYAFUPLD-BLJGQIRFSA-N
• XLogP: 5.92
• TPSA: 95.92 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.62
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126087343) is ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc5ccccc5s4)o3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.

What is the InChIKey of ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OUMIYTIYAFUPLD-BLJGQIRFSA-N. The full InChI is InChI=1S/C29H22BrN3O5S3/c1-4-37-27(35)24-15(2)31-28-33(25(24)16-9-11-20(36-3)18(30)13-16)26(34)22(39-28)14-17-10-12-23(38-17)41-29-32-19-7-5-6-8-21(19)40-29/h5-14,25H,4H2,1-3H3/b22-14+/t25-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 668.62 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126087343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).