3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea

C27H18N4O3S — CID 126142296

About 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea

3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea (PubChem CID 126142296) has the molecular formula C27H18N4O3S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea.

Molecular Properties

• Compound Name: 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea
• PubChem CID: 126142296
• Molecular Formula: C27H18N4O3S
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.11
• IUPAC Name: 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea
• SMILES: CN(C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccc2ccccc2c1
• InChI: InChI=1S/C27H18N4O3S/c1-30(19-12-10-16-6-2-3-7-17(16)14-19)26(34)28-18-11-13-22-23(15-18)35-27(29-22)31-24(32)20-8-4-5-9-21(20)25(31)33/h2-15H,1H3,(H,28,34)
• InChIKey: VTBVSSVKPHTSOO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
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 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea?

The IUPAC name of 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea (CID 126142296) is 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea.

What is the SMILES notation for 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea?

The canonical SMILES for 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea is CN(C(=O)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccc2ccccc2c1.

What is the InChIKey of 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea?

The InChIKey is VTBVSSVKPHTSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3S/c1-30(19-12-10-16-6-2-3-7-17(16)14-19)26(34)28-18-11-13-22-23(15-18)35-27(29-22)31-24(32)20-8-4-5-9-21(20)25(31)33/h2-15H,1H3,(H,28,34).

What are the key properties of 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea?

3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea has a molecular weight of 478.53 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-1-methyl-1-naphthalen-2-ylurea is sourced from PubChem (CID 126142296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).