N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide

C21H23Cl2N3O4S2 — CID 121055405

About N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide

N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide (PubChem CID 121055405) has the molecular formula C21H23Cl2N3O4S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• PubChem CID: 121055405
• Molecular Formula: C21H23Cl2N3O4S2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.05
• IUPAC Name: N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2c(Cl)ccc(Cl)c21
• InChI: InChI=1S/C21H23Cl2N3O4S2/c1-13(2)25(3)32(28,29)15-7-5-14(6-8-15)20(27)24-21-26(11-12-30-4)18-16(22)9-10-17(23)19(18)31-21/h5-10,13H,11-12H2,1-4H3/b24-21-
• InChIKey: PPPUOMPQDVZTOW-FLFQWRMESA-N
• XLogP: 4.43
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• 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-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The IUPAC name of N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide (CID 121055405) is N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide.

What is the SMILES notation for N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The canonical SMILES for N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2c(Cl)ccc(Cl)c21.

What is the InChIKey of N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

The InChIKey is PPPUOMPQDVZTOW-FLFQWRMESA-N. The full InChI is InChI=1S/C21H23Cl2N3O4S2/c1-13(2)25(3)32(28,29)15-7-5-14(6-8-15)20(27)24-21-26(11-12-30-4)18-16(22)9-10-17(23)19(18)31-21/h5-10,13H,11-12H2,1-4H3/b24-21-.

What are the key properties of N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide?

N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide has a molecular weight of 516.47 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(propan-2-yl)sulfamoyl]benzamide is sourced from PubChem (CID 121055405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).