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

C29H24BrN5O7S2 — CID 126104032

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

ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126104032) has the molecular formula C29H24BrN5O7S2 and a molecular weight of 698.58 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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 (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126104032
• Molecular Formula: C29H24BrN5O7S2
• Molecular Weight: 698.58 g/mol
• Exact Mass: 697.03
• IUPAC Name: ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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(OC)c(OC)cc1Br
• InChI: InChI=1S/C29H24BrN5O7S2/c1-5-42-27(37)24-15(2)33-29-34(25(24)17-13-20(40-3)21(41-4)14-18(17)30)26(36)23(44-29)12-16-7-8-22(19(11-16)35(38)39)43-28-31-9-6-10-32-28/h6-14,25H,5H2,1-4H3/b23-12+/t25-/m1/s1
• InChIKey: GZTUEHAINHUTMP-RLGZEVEKSA-N
• XLogP: 4.43
• TPSA: 148.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.58
LogP ≤ 5	4.43
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 (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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 (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126104032) is ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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 (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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 (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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(OC)c(OC)cc1Br.

What is the InChIKey of ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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 GZTUEHAINHUTMP-RLGZEVEKSA-N. The full InChI is InChI=1S/C29H24BrN5O7S2/c1-5-42-27(37)24-15(2)33-29-34(25(24)17-13-20(40-3)21(41-4)14-18(17)30)26(36)23(44-29)12-16-7-8-22(19(11-16)35(38)39)43-28-31-9-6-10-32-28/h6-14,25H,5H2,1-4H3/b23-12+/t25-/m1/s1.

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

ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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 698.58 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-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 126104032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).