ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H26BrN5O6S2 — CID 126151628

About ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126151628) has the molecular formula C30H26BrN5O6S2 and a molecular weight of 696.61 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126151628
• Molecular Formula: C30H26BrN5O6S2
• Molecular Weight: 696.61 g/mol
• Exact Mass: 695.05
• IUPAC Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C30H26BrN5O6S2/c1-6-42-28(38)25-17(4)34-30-35(26(25)19-8-9-22(41-5)20(31)14-19)27(37)24(44-30)13-18-7-10-23(21(12-18)36(39)40)43-29-32-15(2)11-16(3)33-29/h7-14,26H,6H2,1-5H3/b24-13+/t26-/m0/s1
• InChIKey: NTZQPMVSBBCJJU-LNXFQTKESA-N
• XLogP: 5.04
• TPSA: 138.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126151628) is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Sc4nc(C)cc(C)n4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1.

What is the InChIKey of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is NTZQPMVSBBCJJU-LNXFQTKESA-N. The full InChI is InChI=1S/C30H26BrN5O6S2/c1-6-42-28(38)25-17(4)34-30-35(26(25)19-8-9-22(41-5)20(31)14-19)27(37)24(44-30)13-18-7-10-23(21(12-18)36(39)40)43-29-32-15(2)11-16(3)33-29/h7-14,26H,6H2,1-5H3/b24-13+/t26-/m0/s1.

What are the key properties of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 696.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126151628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).