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

C20H13Cl2N3O5S2 — CID 43941616

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

ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 43941616) has the molecular formula C20H13Cl2N3O5S2 and a molecular weight of 510.38 g/mol. Its IUPAC name is ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 43941616
• Molecular Formula: C20H13Cl2N3O5S2
• Molecular Weight: 510.38 g/mol
• Exact Mass: 508.97
• IUPAC Name: ethyl 2-[4,5-dichloro-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)sc2ccc(Cl)c(Cl)c21
• InChI: InChI=1S/C20H13Cl2N3O5S2/c1-2-30-16(26)9-24-18-14(6-4-12(21)17(18)22)32-20(24)23-19(27)15-8-10-7-11(25(28)29)3-5-13(10)31-15/h3-8H,2,9H2,1H3/b23-20-
• InChIKey: KDIUKELDMAJCQD-ATJXCDBQSA-N
• XLogP: 5.44
• TPSA: 103.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.38
LogP ≤ 5	5.44
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-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate (CID 43941616) is ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[4,5-dichloro-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)sc2ccc(Cl)c(Cl)c21.

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

The InChIKey is KDIUKELDMAJCQD-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H13Cl2N3O5S2/c1-2-30-16(26)9-24-18-14(6-4-12(21)17(18)22)32-20(24)23-19(27)15-8-10-7-11(25(28)29)3-5-13(10)31-15/h3-8H,2,9H2,1H3/b23-20-.

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

ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 510.38 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4,5-dichloro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43941616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).