3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C23H20BrN3O4S2 — CID 121041699

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

3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 121041699) has the molecular formula C23H20BrN3O4S2 and a molecular weight of 546.47 g/mol. Its IUPAC name is 3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 121041699
• Molecular Formula: C23H20BrN3O4S2
• Molecular Weight: 546.47 g/mol
• Exact Mass: 545.01
• IUPAC Name: 3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: COCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(Br)ccc21
• InChI: InChI=1S/C23H20BrN3O4S2/c1-31-13-12-27-20-11-10-17(24)15-21(20)32-23(27)25-22(28)16-6-5-7-18(14-16)26-33(29,30)19-8-3-2-4-9-19/h2-11,14-15,26H,12-13H2,1H3/b25-23-
• InChIKey: IISWIGMLFASRAE-BZZOAKBMSA-N
• XLogP: 4.65
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 121041699) is 3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2cc(Br)ccc21.

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

The InChIKey is IISWIGMLFASRAE-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H20BrN3O4S2/c1-31-13-12-27-20-11-10-17(24)15-21(20)32-23(27)25-22(28)16-6-5-7-18(14-16)26-33(29,30)19-8-3-2-4-9-19/h2-11,14-15,26H,12-13H2,1H3/b25-23-.

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

3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 546.47 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzenesulfonamido)-N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 121041699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).