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

C24H25NO5S — CID 10455871

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

2-[(1S)-5-[3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10455871) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 10455871
• Molecular Formula: C24H25NO5S
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.15
• IUPAC Name: 2-[(1S)-5-[3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: COc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1
• InChI: InChI=1S/C24H25NO5S/c1-28-22-15-31-24(25-22)16-5-7-19(8-6-16)29-11-2-12-30-20-9-10-21-17(13-20)3-4-18(21)14-23(26)27/h5-10,13,15,18H,2-4,11-12,14H2,1H3,(H,26,27)/t18-/m0/s1
• InChIKey: HBKNDUAKMHVGNM-SFHVURJKSA-N
• XLogP: 5.17
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.17
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-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10455871) is 2-[(1S)-5-[3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

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

The canonical SMILES for 2-[(1S)-5-[3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)n1.

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

The InChIKey is HBKNDUAKMHVGNM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-28-22-15-31-24(25-22)16-5-7-19(8-6-16)29-11-2-12-30-20-9-10-21-17(13-20)3-4-18(21)14-23(26)27/h5-10,13,15,18H,2-4,11-12,14H2,1H3,(H,26,27)/t18-/m0/s1.

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

2-[(1S)-5-[3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 439.53 g/mol, XLogP of 5.17, 10 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-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10455871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).