1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea

C23H16N4O3S — CID 126139632

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

1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea (PubChem CID 126139632) has the molecular formula C23H16N4O3S and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
• PubChem CID: 126139632
• Molecular Formula: C23H16N4O3S
• Molecular Weight: 428.47 g/mol
• Exact Mass: 428.09
• IUPAC Name: 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1
• InChI: InChI=1S/C23H16N4O3S/c1-13-6-8-14(9-7-13)24-22(30)25-15-10-11-18-19(12-15)31-23(26-18)27-20(28)16-4-2-3-5-17(16)21(27)29/h2-12H,1H3,(H2,24,25,30)
• InChIKey: SJSVAUWQTWTSNA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.47
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea (CID 126139632) is 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc3nc(N4C(=O)c5ccccc5C4=O)sc3c2)cc1.

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

The InChIKey is SJSVAUWQTWTSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3S/c1-13-6-8-14(9-7-13)24-22(30)25-15-10-11-18-19(12-15)31-23(26-18)27-20(28)16-4-2-3-5-17(16)21(27)29/h2-12H,1H3,(H2,24,25,30).

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

1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea has a molecular weight of 428.47 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 126139632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).