2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C23H31N3O7S3 — CID 87134169

About 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 87134169) has the molecular formula C23H31N3O7S3 and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• PubChem CID: 87134169
• Molecular Formula: C23H31N3O7S3
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.13
• IUPAC Name: 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
• SMILES: CCN(COC)S(=O)(=O)c1ccc(C(OC2CCCCC2)C(=O)Nc2ncc(SCC(=O)O)s2)cc1
• InChI: InChI=1S/C23H31N3O7S3/c1-3-26(15-32-2)36(30,31)18-11-9-16(10-12-18)21(33-17-7-5-4-6-8-17)22(29)25-23-24-13-20(35-23)34-14-19(27)28/h9-13,17,21H,3-8,14-15H2,1-2H3,(H,27,28)(H,24,25,29)
• InChIKey: FYSAXKNJAJOHRL-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 87134169) is 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CCN(COC)S(=O)(=O)c1ccc(C(OC2CCCCC2)C(=O)Nc2ncc(SCC(=O)O)s2)cc1.

What is the InChIKey of 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

The InChIKey is FYSAXKNJAJOHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O7S3/c1-3-26(15-32-2)36(30,31)18-11-9-16(10-12-18)21(33-17-7-5-4-6-8-17)22(29)25-23-24-13-20(35-23)34-14-19(27)28/h9-13,17,21H,3-8,14-15H2,1-2H3,(H,27,28)(H,24,25,29).

What are the key properties of 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?

2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 557.72 g/mol, XLogP of 3.96, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-cyclohexyloxy-2-[4-[ethyl(methoxymethyl)sulfamoyl]phenyl]acetyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 87134169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).