1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea

C23H22N4O4S2 — CID 46382498

About 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea

1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (PubChem CID 46382498) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
• PubChem CID: 46382498
• Molecular Formula: C23H22N4O4S2
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.11
• IUPAC Name: 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
• SMILES: COc1ccccc1NC(=O)Nc1cc(C)c2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1
• InChI: InChI=1S/C23H22N4O4S2/c1-14-8-10-17(11-9-14)33(29,30)27-23-26-21-15(2)12-16(13-20(21)32-23)24-22(28)25-18-6-4-5-7-19(18)31-3/h4-13H,1-3H3,(H,26,27)(H2,24,25,28)
• InChIKey: PVKJRDHKDMTWKK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?

The IUPAC name of 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (CID 46382498) is 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.

What is the SMILES notation for 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?

The canonical SMILES for 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is COc1ccccc1NC(=O)Nc1cc(C)c2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1.

What is the InChIKey of 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?

The InChIKey is PVKJRDHKDMTWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c1-14-8-10-17(11-9-14)33(29,30)27-23-26-21-15(2)12-16(13-20(21)32-23)24-22(28)25-18-6-4-5-7-19(18)31-3/h4-13H,1-3H3,(H,26,27)(H2,24,25,28).

What are the key properties of 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?

1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea has a molecular weight of 482.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 46382498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).