methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate

C24H24N4O5S2 — CID 123394633

About methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate

methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate (PubChem CID 123394633) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate
• PubChem CID: 123394633
• Molecular Formula: C24H24N4O5S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.12
• IUPAC Name: methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CC(=O)OC)ns2)ccc1OC(C)C
• InChI: InChI=1S/C24H24N4O5S2/c1-14(2)33-21-11-8-15(12-20(21)25-3)24-26-23(27-34-24)18-7-5-6-17-16(18)9-10-19(17)28-35(30,31)13-22(29)32-4/h5-8,11-12,14,19,28H,9-10,13H2,1-2,4H3/t19-/m0/s1
• InChIKey: ACPIGDJBRLGJGI-IBGZPJMESA-N
• XLogP: 4.29
• TPSA: 111.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?

The IUPAC name of methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate (CID 123394633) is methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate.

What is the SMILES notation for methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?

The canonical SMILES for methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CC(=O)OC)ns2)ccc1OC(C)C.

What is the InChIKey of methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?

The InChIKey is ACPIGDJBRLGJGI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-14(2)33-21-11-8-15(12-20(21)25-3)24-26-23(27-34-24)18-7-5-6-17-16(18)9-10-19(17)28-35(30,31)13-22(29)32-4/h5-8,11-12,14,19,28H,9-10,13H2,1-2,4H3/t19-/m0/s1.

What are the key properties of methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?

methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate has a molecular weight of 512.61 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate is sourced from PubChem (CID 123394633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).