[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

C24H18ClN3O5S2 — CID 16958607

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 16958607) has the molecular formula C24H18ClN3O5S2 and a molecular weight of 528.01 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

• Compound Name: [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
• PubChem CID: 16958607
• Molecular Formula: C24H18ClN3O5S2
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.04
• IUPAC Name: [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
• SMILES: CC(OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C24H18ClN3O5S2/c1-14(22(29)26-19-11-10-17(28(31)32)12-18(19)25)33-23(30)16-8-6-15(7-9-16)13-34-24-27-20-4-2-3-5-21(20)35-24/h2-12,14H,13H2,1H3,(H,26,29)
• InChIKey: RFOKKLPOLXDYSS-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	6.33
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 [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?

The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 16958607) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?

The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is CC(OC(=O)c1ccc(CSc2nc3ccccc3s2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?

The InChIKey is RFOKKLPOLXDYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O5S2/c1-14(22(29)26-19-11-10-17(28(31)32)12-18(19)25)33-23(30)16-8-6-15(7-9-16)13-34-24-27-20-4-2-3-5-21(20)35-24/h2-12,14H,13H2,1H3,(H,26,29).

What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 528.01 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 16958607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).