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

C24H24N4O4S2 — CID 46382510

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

1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (PubChem CID 46382510) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.

Molecular Properties

• Compound Name: 1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
• PubChem CID: 46382510
• Molecular Formula: C24H24N4O4S2
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.12
• IUPAC Name: 1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
• SMILES: CCOc1ccccc1NC(=O)Nc1cc(C)c2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1
• InChI: InChI=1S/C24H24N4O4S2/c1-4-32-20-8-6-5-7-19(20)26-23(29)25-17-13-16(3)22-21(14-17)33-24(27-22)28-34(30,31)18-11-9-15(2)10-12-18/h5-14H,4H2,1-3H3,(H,27,28)(H2,25,26,29)
• InChIKey: CCNOOSNVUHVUDP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (CID 46382510) is 1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.

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

The canonical SMILES for 1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is CCOc1ccccc1NC(=O)Nc1cc(C)c2nc(NS(=O)(=O)c3ccc(C)cc3)sc2c1.

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

The InChIKey is CCNOOSNVUHVUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-4-32-20-8-6-5-7-19(20)26-23(29)25-17-13-16(3)22-21(14-17)33-24(27-22)28-34(30,31)18-11-9-15(2)10-12-18/h5-14H,4H2,1-3H3,(H,27,28)(H2,25,26,29).

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

1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea has a molecular weight of 496.61 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethoxyphenyl)-3-[4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 46382510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).