ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H19N3O5S2 — CID 126045639

About ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045639) has the molecular formula C25H19N3O5S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126045639
• Molecular Formula: C25H19N3O5S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.08
• IUPAC Name: ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])s3)c(=O)n2[C@@H]1c1cccc2ccccc12
• InChI: InChI=1S/C25H19N3O5S2/c1-3-33-24(30)21-14(2)26-25-27(22(21)18-10-6-8-15-7-4-5-9-17(15)18)23(29)19(35-25)13-16-11-12-20(34-16)28(31)32/h4-13,22H,3H2,1-2H3/b19-13+/t22-/m1/s1
• InChIKey: BXNYGFAMCUFJAW-OOIVEFLKSA-N
• XLogP: 3.92
• TPSA: 103.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045639) is ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc([N+](=O)[O-])s3)c(=O)n2[C@@H]1c1cccc2ccccc12.

What is the InChIKey of ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BXNYGFAMCUFJAW-OOIVEFLKSA-N. The full InChI is InChI=1S/C25H19N3O5S2/c1-3-33-24(30)21-14(2)26-25-27(22(21)18-10-6-8-15-7-4-5-9-17(15)18)23(29)19(35-25)13-16-11-12-20(34-16)28(31)32/h4-13,22H,3H2,1-2H3/b19-13+/t22-/m1/s1.

What are the key properties of ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-7-methyl-5-naphthalen-1-yl-2-[(5-nitrothiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).