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

C25H26N4O5S2 — CID 58367295

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

ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate (PubChem CID 58367295) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate
• PubChem CID: 58367295
• Molecular Formula: C25H26N4O5S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.13
• IUPAC Name: ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CC(=O)OCC)s2)ccc1OC(C)C
• InChI: InChI=1S/C25H26N4O5S2/c1-5-33-23(30)14-36(31,32)29-20-11-10-17-18(20)7-6-8-19(17)25-28-27-24(35-25)16-9-12-22(34-15(2)3)21(13-16)26-4/h6-9,12-13,15,20,29H,5,10-11,14H2,1-3H3/t20-/m0/s1
• InChIKey: WVOLUNWIPPRBCX-FQEVSTJZSA-N
• XLogP: 4.68
• TPSA: 111.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.68
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 ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate?

The IUPAC name of ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate (CID 58367295) is ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate.

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

The canonical SMILES for ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CC[C@@H]4NS(=O)(=O)CC(=O)OCC)s2)ccc1OC(C)C.

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

The InChIKey is WVOLUNWIPPRBCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N4O5S2/c1-5-33-23(30)14-36(31,32)29-20-11-10-17-18(20)7-6-8-19(17)25-28-27-24(35-25)16-9-12-22(34-15(2)3)21(13-16)26-4/h6-9,12-13,15,20,29H,5,10-11,14H2,1-3H3/t20-/m0/s1.

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

ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate has a molecular weight of 526.64 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(1S)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]sulfamoyl]acetate is sourced from PubChem (CID 58367295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).