3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole

C24H19ClFIN4O3S2 — CID 91583924

About 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole

3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole (PubChem CID 91583924) has the molecular formula C24H19ClFIN4O3S2 and a molecular weight of 656.93 g/mol. Its IUPAC name is 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole.

Molecular Properties

• Compound Name: 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
• PubChem CID: 91583924
• Molecular Formula: C24H19ClFIN4O3S2
• Molecular Weight: 656.93 g/mol
• Exact Mass: 655.96
• IUPAC Name: 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole
• SMILES: O=C(NCc1ccc(F)cc1Cl)c1ccc(CI)cc1N(c1nsnc1Cc1ccccc1)S(=O)O
• InChI: InChI=1S/C24H19ClFIN4O3S2/c25-20-12-18(26)8-7-17(20)14-28-24(32)19-9-6-16(13-27)11-22(19)31(36(33)34)23-21(29-35-30-23)10-15-4-2-1-3-5-15/h1-9,11-12H,10,13-14H2,(H,28,32)(H,33,34)
• InChIKey: STCVCVOQAVOGMJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.93
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole?

The IUPAC name of 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole (CID 91583924) is 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole.

What is the SMILES notation for 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole?

The canonical SMILES for 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole is O=C(NCc1ccc(F)cc1Cl)c1ccc(CI)cc1N(c1nsnc1Cc1ccccc1)S(=O)O.

What is the InChIKey of 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole?

The InChIKey is STCVCVOQAVOGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFIN4O3S2/c25-20-12-18(26)8-7-17(20)14-28-24(32)19-9-6-16(13-27)11-22(19)31(36(33)34)23-21(29-35-30-23)10-15-4-2-1-3-5-15/h1-9,11-12H,10,13-14H2,(H,28,32)(H,33,34).

What are the key properties of 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole?

3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole has a molecular weight of 656.93 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-4-[2-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-5-(iodomethyl)-N-sulfinoanilino]-1,2,5-thiadiazole is sourced from PubChem (CID 91583924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).