(2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid

C22H16Cl2FIN4O5S2 — CID 68770711

About (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid

(2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid (PubChem CID 68770711) has the molecular formula C22H16Cl2FIN4O5S2 and a molecular weight of 697.34 g/mol. Its IUPAC name is (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
• PubChem CID: 68770711
• Molecular Formula: C22H16Cl2FIN4O5S2
• Molecular Weight: 697.34 g/mol
• Exact Mass: 695.90
• IUPAC Name: (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1cc(F)c(Cl)cc1Cl)C(=O)O)c1ccc(I)cc1NS(=O)(=O)C1=CC=CN2SNC=C12
• InChI: InChI=1S/C22H16Cl2FIN4O5S2/c23-14-9-15(24)16(25)6-11(14)7-18(22(32)33)28-21(31)13-4-3-12(26)8-17(13)29-37(34,35)20-2-1-5-30-19(20)10-27-36-30/h1-6,8-10,18,27,29H,7H2,(H,28,31)(H,32,33)/t18-/m0/s1
• InChIKey: UWMQXYWBRLIFLN-SFHVURJKSA-N
• XLogP: 4.63
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.34
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid (CID 68770711) is (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1cc(F)c(Cl)cc1Cl)C(=O)O)c1ccc(I)cc1NS(=O)(=O)C1=CC=CN2SNC=C12.

What is the InChIKey of (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?

The InChIKey is UWMQXYWBRLIFLN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H16Cl2FIN4O5S2/c23-14-9-15(24)16(25)6-11(14)7-18(22(32)33)28-21(31)13-4-3-12(26)8-17(13)29-37(34,35)20-2-1-5-30-19(20)10-27-36-30/h1-6,8-10,18,27,29H,7H2,(H,28,31)(H,32,33)/t18-/m0/s1.

What are the key properties of (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?

(2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid has a molecular weight of 697.34 g/mol, XLogP of 4.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 68770711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).