2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid

C24H19F2N3O3S2 — CID 59138521

About 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid

2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid (PubChem CID 59138521) has the molecular formula C24H19F2N3O3S2 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid
• PubChem CID: 59138521
• Molecular Formula: C24H19F2N3O3S2
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.08
• IUPAC Name: 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid
• SMILES: CC(C)(C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)O)c(F)c2)s1
• InChI: InChI=1S/C24H19F2N3O3S2/c1-24(2,22(32)28-23-29-27-12-33-23)20(14-4-3-5-15(25)10-14)19-9-8-18(34-19)13-6-7-16(21(30)31)17(26)11-13/h3-12,20H,1-2H3,(H,30,31)(H,28,29,32)/t20-/m1/s1
• InChIKey: DWGGAIWEQUBUDF-HXUWFJFHSA-N
• XLogP: 6.04
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid?

The IUPAC name of 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid (CID 59138521) is 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid.

What is the SMILES notation for 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid?

The canonical SMILES for 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid is CC(C)(C(=O)Nc1nncs1)[C@H](c1cccc(F)c1)c1ccc(-c2ccc(C(=O)O)c(F)c2)s1.

What is the InChIKey of 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid?

The InChIKey is DWGGAIWEQUBUDF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H19F2N3O3S2/c1-24(2,22(32)28-23-29-27-12-33-23)20(14-4-3-5-15(25)10-14)19-9-8-18(34-19)13-6-7-16(21(30)31)17(26)11-13/h3-12,20H,1-2H3,(H,30,31)(H,28,29,32)/t20-/m1/s1.

What are the key properties of 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid?

2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid has a molecular weight of 499.56 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[5-[(1S)-1-(3-fluorophenyl)-2,2-dimethyl-3-oxo-3-(1,3,4-thiadiazol-2-ylamino)propyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 59138521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).