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

C21H23Cl2N3O4S2 — CID 40886330

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

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide (PubChem CID 40886330) has the molecular formula C21H23Cl2N3O4S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide
• PubChem CID: 40886330
• Molecular Formula: C21H23Cl2N3O4S2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.05
• IUPAC Name: N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CCOC)cc1
• InChI: InChI=1S/C21H23Cl2N3O4S2/c1-4-25(5-2)32(28,29)16-8-6-14(7-9-16)20(27)24-21-26(10-11-30-3)19-17(23)12-15(22)13-18(19)31-21/h6-9,12-13H,4-5,10-11H2,1-3H3/b24-21-
• InChIKey: TWHKLKURIPHRMY-FLFQWRMESA-N
• XLogP: 4.43
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide (CID 40886330) is N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide.

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

The canonical SMILES for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CCOC)cc1.

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

The InChIKey is TWHKLKURIPHRMY-FLFQWRMESA-N. The full InChI is InChI=1S/C21H23Cl2N3O4S2/c1-4-25(5-2)32(28,29)16-8-6-14(7-9-16)20(27)24-21-26(10-11-30-3)19-17(23)12-15(22)13-18(19)31-21/h6-9,12-13H,4-5,10-11H2,1-3H3/b24-21-.

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

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide has a molecular weight of 516.47 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 40886330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).