N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

C22H18BrN3O4S2 — CID 121045472

About N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045472) has the molecular formula C22H18BrN3O4S2 and a molecular weight of 532.44 g/mol. Its IUPAC name is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121045472
• Molecular Formula: C22H18BrN3O4S2
• Molecular Weight: 532.44 g/mol
• Exact Mass: 530.99
• IUPAC Name: N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc(C(=O)/N=c3\sc4cccc(Br)c4n3C)cc2)cc1
• InChI: InChI=1S/C22H18BrN3O4S2/c1-26-20-18(23)4-3-5-19(20)31-22(26)24-21(27)14-6-8-15(9-7-14)25-32(28,29)17-12-10-16(30-2)11-13-17/h3-13,25H,1-2H3/b24-22-
• InChIKey: FFWWXHIIXSDZDC-GYHWCHFESA-N
• XLogP: 4.55
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045472) is N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)/N=c3\sc4cccc(Br)c4n3C)cc2)cc1.

What is the InChIKey of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

The InChIKey is FFWWXHIIXSDZDC-GYHWCHFESA-N. The full InChI is InChI=1S/C22H18BrN3O4S2/c1-26-20-18(23)4-3-5-19(20)31-22(26)24-21(27)14-6-8-15(9-7-14)25-32(28,29)17-12-10-16(30-2)11-13-17/h3-13,25H,1-2H3/b24-22-.

What are the key properties of N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 532.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).