ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H22BrN5O6S2 — CID 126110465

About ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126110465) has the molecular formula C28H22BrN5O6S2 and a molecular weight of 668.55 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126110465
• Molecular Formula: C28H22BrN5O6S2
• Molecular Weight: 668.55 g/mol
• Exact Mass: 667.02
• IUPAC Name: ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC
• InChI: InChI=1S/C28H22BrN5O6S2/c1-4-40-26(36)23-15(2)32-28-33(24(23)18-14-17(29)7-8-20(18)39-3)25(35)22(42-28)13-16-6-9-21(19(12-16)34(37)38)41-27-30-10-5-11-31-27/h5-14,24H,4H2,1-3H3/b22-13-/t24-/m1/s1
• InChIKey: DYHCPBPACKUIGZ-RWTNITNYSA-N
• XLogP: 4.42
• TPSA: 138.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.55
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126110465) is ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Sc4ncccn4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC.

What is the InChIKey of ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DYHCPBPACKUIGZ-RWTNITNYSA-N. The full InChI is InChI=1S/C28H22BrN5O6S2/c1-4-40-26(36)23-15(2)32-28-33(24(23)18-14-17(29)7-8-20(18)39-3)25(35)22(42-28)13-16-6-9-21(19(12-16)34(37)38)41-27-30-10-5-11-31-27/h5-14,24H,4H2,1-3H3/b22-13-/t24-/m1/s1.

What are the key properties of ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 668.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126110465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).