2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C17H12Cl4N2O2S — CID 43938634

About 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43938634) has the molecular formula C17H12Cl4N2O2S and a molecular weight of 450.17 g/mol. Its IUPAC name is 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43938634
• Molecular Formula: C17H12Cl4N2O2S
• Molecular Weight: 450.17 g/mol
• Exact Mass: 447.94
• IUPAC Name: 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C17H12Cl4N2O2S/c1-25-5-4-23-15-13(21)7-10(19)8-14(15)26-17(23)22-16(24)11-3-2-9(18)6-12(11)20/h2-3,6-8H,4-5H2,1H3/b22-17-
• InChIKey: QSHCTXZGEFGUCY-XLNRJJMWSA-N
• XLogP: 5.70
• TPSA: 43.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.17
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 43938634) is 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccc(Cl)cc2Cl)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is QSHCTXZGEFGUCY-XLNRJJMWSA-N. The full InChI is InChI=1S/C17H12Cl4N2O2S/c1-25-5-4-23-15-13(21)7-10(19)8-14(15)26-17(23)22-16(24)11-3-2-9(18)6-12(11)20/h2-3,6-8H,4-5H2,1H3/b22-17-.

What are the key properties of 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 450.17 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43938634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).