1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

C26H21N5O5S — CID 108890326

About 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108890326) has the molecular formula C26H21N5O5S and a molecular weight of 515.55 g/mol. Its IUPAC name is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
• PubChem CID: 108890326
• Molecular Formula: C26H21N5O5S
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.13
• IUPAC Name: 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)NCCCN4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3)sc2c1
• InChI: InChI=1S/C26H21N5O5S/c1-15-3-10-21-22(13-15)37-23(29-21)16-4-6-17(7-5-16)28-26(34)27-11-2-12-30-24(32)19-9-8-18(31(35)36)14-20(19)25(30)33/h3-10,13-14H,2,11-12H2,1H3,(H2,27,28,34)
• InChIKey: LDLGXSQCLIJNKF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 134.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

The IUPAC name of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea (CID 108890326) is 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea.

What is the SMILES notation for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

The canonical SMILES for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is Cc1ccc2nc(-c3ccc(NC(=O)NCCCN4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)cc3)sc2c1.

What is the InChIKey of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

The InChIKey is LDLGXSQCLIJNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O5S/c1-15-3-10-21-22(13-15)37-23(29-21)16-4-6-17(7-5-16)28-26(34)27-11-2-12-30-24(32)19-9-8-18(31(35)36)14-20(19)25(30)33/h3-10,13-14H,2,11-12H2,1H3,(H2,27,28,34).

What are the key properties of 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea?

1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 515.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108890326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).