ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H22BrN3O7S — CID 124599857

About ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599857) has the molecular formula C28H22BrN3O7S and a molecular weight of 624.47 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124599857
• Molecular Formula: C28H22BrN3O7S
• Molecular Weight: 624.47 g/mol
• Exact Mass: 623.04
• IUPAC Name: ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C28H22BrN3O7S/c1-4-39-27(35)22-14(2)30-28-31(24(22)23-18-8-6-5-7-15(18)9-10-20(23)38-3)26(34)21(40-28)12-16-11-17(29)13-19(25(16)33)32(36)37/h5-13,24,33H,4H2,1-3H3/b21-12-/t24-/m1/s1
• InChIKey: FXJKJFKLJBYEHG-MVQVQHCTSA-N
• XLogP: 4.34
• TPSA: 133.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.47
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599857) is ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

What is the InChIKey of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is FXJKJFKLJBYEHG-MVQVQHCTSA-N. The full InChI is InChI=1S/C28H22BrN3O7S/c1-4-39-27(35)22-14(2)30-28-31(24(22)23-18-8-6-5-7-15(18)9-10-20(23)38-3)26(34)21(40-28)12-16-11-17(29)13-19(25(16)33)32(36)37/h5-13,24,33H,4H2,1-3H3/b21-12-/t24-/m1/s1.

What are the key properties of ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 624.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).