ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H28BrN3O10S — CID 126037958

About ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037958) has the molecular formula C29H28BrN3O10S and a molecular weight of 690.52 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126037958
• Molecular Formula: C29H28BrN3O10S
• Molecular Weight: 690.52 g/mol
• Exact Mass: 689.07
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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)c(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C29H28BrN3O10S/c1-6-41-21-13-17(8-9-20(21)43-14-23(34)39-4)25-24(28(36)42-7-2)15(3)31-29-32(25)27(35)22(44-29)12-16-10-18(30)26(40-5)19(11-16)33(37)38/h8-13,25H,6-7,14H2,1-5H3/b22-12-/t25-/m1/s1
• InChIKey: GZWNVHJKWRKVSC-GOWBIRFASA-N
• XLogP: 3.43
• TPSA: 157.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.52
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037958) is ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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)c(OC)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GZWNVHJKWRKVSC-GOWBIRFASA-N. The full InChI is InChI=1S/C29H28BrN3O10S/c1-6-41-21-13-17(8-9-20(21)43-14-23(34)39-4)25-24(28(36)42-7-2)15(3)31-29-32(25)27(35)22(44-29)12-16-10-18(30)26(40-5)19(11-16)33(37)38/h8-13,25H,6-7,14H2,1-5H3/b22-12-/t25-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 690.52 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).