ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

C20H16Cl2N2O3S — CID 4191874

About ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate

ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 4191874) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4191874
• Molecular Formula: C20H16Cl2N2O3S
• Molecular Weight: 435.33 g/mol
• Exact Mass: 434.03
• IUPAC Name: ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
• SMILES: C=CCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C20H16Cl2N2O3S/c1-3-7-24-16-6-5-12(19(26)27-4-2)10-17(16)28-20(24)23-18(25)13-8-14(21)11-15(22)9-13/h3,5-6,8-11H,1,4,7H2,2H3/b23-20-
• InChIKey: BNEDUPLMQRGYPJ-ATJXCDBQSA-N
• XLogP: 5.11
• TPSA: 60.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.33
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 4191874) is ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2cc(Cl)cc(Cl)c2)sc2cc(C(=O)OCC)ccc21.

What is the InChIKey of ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

The InChIKey is BNEDUPLMQRGYPJ-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-3-7-24-16-6-5-12(19(26)27-4-2)10-17(16)28-20(24)23-18(25)13-8-14(21)11-15(22)9-13/h3,5-6,8-11H,1,4,7H2,2H3/b23-20-.

What are the key properties of ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?

ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 435.33 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(3,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4191874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).