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

C28H23BrN2O4S2 — CID 124535624

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

ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124535624) has the molecular formula C28H23BrN2O4S2 and a molecular weight of 595.54 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124535624
• Molecular Formula: C28H23BrN2O4S2
• Molecular Weight: 595.54 g/mol
• Exact Mass: 594.03
• IUPAC Name: ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C28H23BrN2O4S2/c1-3-34-19-12-10-18(11-13-19)25-23(27(33)35-4-2)24(17-8-6-5-7-9-17)30-28-31(25)26(32)21(37-28)16-20-14-15-22(29)36-20/h5-16,25H,3-4H2,1-2H3/b21-16+/t25-/m1/s1
• InChIKey: QESWEIQCODANKG-KZTQLJDNSA-N
• XLogP: 5.16
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124535624) is ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(Br)s3)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

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

The InChIKey is QESWEIQCODANKG-KZTQLJDNSA-N. The full InChI is InChI=1S/C28H23BrN2O4S2/c1-3-34-19-12-10-18(11-13-19)25-23(27(33)35-4-2)24(17-8-6-5-7-9-17)30-28-31(25)26(32)21(37-28)16-20-14-15-22(29)36-20/h5-16,25H,3-4H2,1-2H3/b21-16+/t25-/m1/s1.

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

ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 595.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(5-bromothiophen-2-yl)methylidene]-5-(4-ethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124535624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).