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

C26H23BrN4O9S — CID 126038208

IUPACethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2=O)=N1
InChIInChI=1S/C26H23BrN4O9S/c1-4-6-17-21(25(34)40-5-2)22(16-11-14(27)7-8-19(16)39-3)29-24(33)20(41-26(29)28-17)10-13-9-15(30(35)36)12-18(23(13)32)31(37)38/h7-12,22,32H,4-6H2,1-3H3/b20-10+/t22-/m1/s1
InChIKeyBBYVRXXSYVJJBF-BJJGPXNVSA-N
MW647.46 g/mol
LogP3.87
Rot. Bonds9

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

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038208) has the molecular formula C26H23BrN4O9S and a molecular weight of 647.46 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126038208
Molecular FormulaC26H23BrN4O9S
Molecular Weight647.46 g/mol
Exact Mass646.04
IUPAC Nameethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2=O)=N1
InChIInChI=1S/C26H23BrN4O9S/c1-4-6-17-21(25(34)40-5-2)22(16-11-14(27)7-8-19(16)39-3)29-24(33)20(41-26(29)28-17)10-13-9-15(30(35)36)12-18(23(13)32)31(37)38/h7-12,22,32H,4-6H2,1-3H3/b20-10+/t22-/m1/s1
InChIKeyBBYVRXXSYVJJBF-BJJGPXNVSA-N
XLogP3.87
TPSA176.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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
ethyl (2E,5S)-2-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037399
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038244
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040675
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041810
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(4-bromophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055673
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036174
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037869
ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531517
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-7-propyl-2-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047360
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045332
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042265

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038208) is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c2=O)=N1.
What is the InChIKey of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BBYVRXXSYVJJBF-BJJGPXNVSA-N. The full InChI is InChI=1S/C26H23BrN4O9S/c1-4-6-17-21(25(34)40-5-2)22(16-11-14(27)7-8-19(16)39-3)29-24(33)20(41-26(29)28-17)10-13-9-15(30(35)36)12-18(23(13)32)31(37)38/h7-12,22,32H,4-6H2,1-3H3/b20-10+/t22-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.46 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).