4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C26H24N4O4S2 — CID 40950994

About 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 40950994) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 40950994
• Molecular Formula: C26H24N4O4S2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.12
• IUPAC Name: 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c(C)c1
• InChI: InChI=1S/C26H24N4O4S2/c1-14-11-15(2)23(16(3)12-14)29-24(31)17(4)35-26-28-21-10-7-19(13-22(21)36-26)27-25(32)18-5-8-20(9-6-18)30(33)34/h5-13,17H,1-4H3,(H,27,32)(H,29,31)/t17-/m1/s1
• InChIKey: OHWMMCGJYGTUPU-QGZVFWFLSA-N
• XLogP: 6.50
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 40950994) is 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1cc(C)c(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)cc3s2)c(C)c1.

What is the InChIKey of 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is OHWMMCGJYGTUPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-14-11-15(2)23(16(3)12-14)29-24(31)17(4)35-26-28-21-10-7-19(13-22(21)36-26)27-25(32)18-5-8-20(9-6-18)30(33)34/h5-13,17H,1-4H3,(H,27,32)(H,29,31)/t17-/m1/s1.

What are the key properties of 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 520.64 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N-[2-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 40950994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).