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

C27H31NO6S — CID 10323599

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

2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10323599) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 10323599
• Molecular Formula: C27H31NO6S
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.19
• IUPAC Name: 2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: COc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
• InChI: InChI=1S/C27H31NO6S/c1-17(2)34-25-16-35-27(28-25)20-7-10-23(24(14-20)31-3)33-12-4-11-32-21-8-9-22-18(13-21)5-6-19(22)15-26(29)30/h7-10,13-14,16-17,19H,4-6,11-12,15H2,1-3H3,(H,29,30)/t19-/m0/s1
• InChIKey: GOSXNLFAIVNWCX-IBGZPJMESA-N
• XLogP: 5.96
• TPSA: 87.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10323599) is 2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-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-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1cc(-c2nc(OC(C)C)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.

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

The InChIKey is GOSXNLFAIVNWCX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31NO6S/c1-17(2)34-25-16-35-27(28-25)20-7-10-23(24(14-20)31-3)33-12-4-11-32-21-8-9-22-18(13-21)5-6-19(22)15-26(29)30/h7-10,13-14,16-17,19H,4-6,11-12,15H2,1-3H3,(H,29,30)/t19-/m0/s1.

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

2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 497.61 g/mol, XLogP of 5.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-5-[3-[2-methoxy-4-(4-propan-2-yloxy-1,3-thiazol-2-yl)phenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10323599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).