2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C29H33NO5S — CID 10074964

About 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10074964) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 10074964
• Molecular Formula: C29H33NO5S
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: CCCc1cc(-c2nc(C)c(C(C)=O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
• InChI: InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1
• InChIKey: XUJUKBDYMUPHEK-NRFANRHFSA-N
• XLogP: 6.63
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10074964) is 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1cc(-c2nc(C)c(C(C)=O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.

What is the InChIKey of 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is XUJUKBDYMUPHEK-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-4-6-22-15-23(29-30-18(2)28(36-29)19(3)31)9-12-26(22)35-14-5-13-34-24-10-11-25-20(16-24)7-8-21(25)17-27(32)33/h9-12,15-16,21H,4-8,13-14,17H2,1-3H3,(H,32,33)/t21-/m0/s1.

What are the key properties of 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 507.65 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10074964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).