N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

C24H18N4O5S — CID 34054520

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 34054520) has the molecular formula C24H18N4O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
• PubChem CID: 34054520
• Molecular Formula: C24H18N4O5S
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.10
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
• SMILES: O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cccc(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C24H18N4O5S/c29-22(9-4-12-27-19-11-10-17(28(31)32)14-20(19)33-24(27)30)25-16-6-3-5-15(13-16)23-26-18-7-1-2-8-21(18)34-23/h1-3,5-8,10-11,13-14H,4,9,12H2,(H,25,29)
• InChIKey: LZJMJGVFDMEJGA-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 120.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 34054520) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is O=C(CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)Nc1cccc(-c2nc3ccccc3s2)c1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?

The InChIKey is LZJMJGVFDMEJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5S/c29-22(9-4-12-27-19-11-10-17(28(31)32)14-20(19)33-24(27)30)25-16-6-3-5-15(13-16)23-26-18-7-1-2-8-21(18)34-23/h1-3,5-8,10-11,13-14H,4,9,12H2,(H,25,29).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide?

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 474.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 34054520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).