ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26BrN3O8S — CID 124600702

About ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600702) has the molecular formula C27H26BrN3O8S and a molecular weight of 632.49 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600702
• Molecular Formula: C27H26BrN3O8S
• Molecular Weight: 632.49 g/mol
• Exact Mass: 631.06
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c2=O)=N1
• InChI: InChI=1S/C27H26BrN3O8S/c1-5-7-19-22(26(34)39-6-2)23(17-13-16(37-3)8-9-20(17)38-4)30-25(33)21(40-27(30)29-19)11-14-10-15(31(35)36)12-18(28)24(14)32/h8-13,23,32H,5-7H2,1-4H3/b21-11-/t23-/m1/s1
• InChIKey: DOHUKDJFUCGLIQ-GSOQPGDSSA-N
• XLogP: 3.97
• TPSA: 142.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.49
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600702) is ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cc([N+](=O)[O-])cc(Br)c3O)c2=O)=N1.

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

The InChIKey is DOHUKDJFUCGLIQ-GSOQPGDSSA-N. The full InChI is InChI=1S/C27H26BrN3O8S/c1-5-7-19-22(26(34)39-6-2)23(17-13-16(37-3)8-9-20(17)38-4)30-25(33)21(40-27(30)29-19)11-14-10-15(31(35)36)12-18(28)24(14)32/h8-13,23,32H,5-7H2,1-4H3/b21-11-/t23-/m1/s1.

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

ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 632.49 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).