N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide

C21H13ClFN3O3S — CID 71605905

About N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide (PubChem CID 71605905) has the molecular formula C21H13ClFN3O3S and a molecular weight of 441.87 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide
• PubChem CID: 71605905
• Molecular Formula: C21H13ClFN3O3S
• Molecular Weight: 441.87 g/mol
• Exact Mass: 441.04
• IUPAC Name: N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide
• SMILES: Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
• InChI: InChI=1S/C21H13ClFN3O3S/c1-11-6-7-12(21-25-16-4-2-3-5-19(16)30-21)8-17(11)24-20(27)13-9-18(26(28)29)15(23)10-14(13)22/h2-10H,1H3,(H,24,27)
• InChIKey: POYPOHQOPZZBJY-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 85.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.87
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide?

The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide (CID 71605905) is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide.

What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide?

The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl.

What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide?

The InChIKey is POYPOHQOPZZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O3S/c1-11-6-7-12(21-25-16-4-2-3-5-19(16)30-21)8-17(11)24-20(27)13-9-18(26(28)29)15(23)10-14(13)22/h2-10H,1H3,(H,24,27).

What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide?

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide has a molecular weight of 441.87 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide is sourced from PubChem (CID 71605905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).