ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

C22H19N3O5S2 — CID 41204134

About ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 41204134) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 41204134
• Molecular Formula: C22H19N3O5S2
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.08
• IUPAC Name: ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(C)cc(C)c21
• InChI: InChI=1S/C22H19N3O5S2/c1-4-30-19(26)11-24-20-13(3)7-12(2)8-17(20)32-22(24)23-21(27)18-10-14-9-15(25(28)29)5-6-16(14)31-18/h5-10H,4,11H2,1-3H3/b23-22-
• InChIKey: PCNMIQXHJCGKFC-FCQUAONHSA-N
• XLogP: 4.75
• TPSA: 103.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 41204134) is ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(C)cc(C)c21.

What is the InChIKey of ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is PCNMIQXHJCGKFC-FCQUAONHSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c1-4-30-19(26)11-24-20-13(3)7-12(2)8-17(20)32-22(24)23-21(27)18-10-14-9-15(25(28)29)5-6-16(14)31-18/h5-10H,4,11H2,1-3H3/b23-22-.

What are the key properties of ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 469.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41204134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).