2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C24H20FN3O2S2 — CID 25406755

About 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 25406755) has the molecular formula C24H20FN3O2S2 and a molecular weight of 465.58 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• PubChem CID: 25406755
• Molecular Formula: C24H20FN3O2S2
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.10
• IUPAC Name: 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
• SMILES: Cc1ccc(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1
• InChI: InChI=1S/C24H20FN3O2S2/c1-14-7-9-16(10-8-14)26-22(29)15(2)31-24-28-20-12-11-17(13-21(20)32-24)27-23(30)18-5-3-4-6-19(18)25/h3-13,15H,1-2H3,(H,26,29)(H,27,30)/t15-/m1/s1
• InChIKey: WPHNWFFMVVALSA-OAHLLOKOSA-N
• XLogP: 6.12
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The IUPAC name of 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 25406755) is 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccc(NC(=O)[C@@H](C)Sc2nc3ccc(NC(=O)c4ccccc4F)cc3s2)cc1.

What is the InChIKey of 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

The InChIKey is WPHNWFFMVVALSA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20FN3O2S2/c1-14-7-9-16(10-8-14)26-22(29)15(2)31-24-28-20-12-11-17(13-21(20)32-24)27-23(30)18-5-3-4-6-19(18)25/h3-13,15H,1-2H3,(H,26,29)(H,27,30)/t15-/m1/s1.

What are the key properties of 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?

2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 465.58 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[2-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 25406755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).