2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C27H29NO5S — CID 10457843

About 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10457843) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 10457843
• Molecular Formula: C27H29NO5S
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.18
• IUPAC Name: 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: COc1cc(-c2nc3c(s2)CCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
• InChI: InChI=1S/C27H29NO5S/c1-31-24-15-19(27-28-22-4-2-5-25(22)34-27)8-11-23(24)33-13-3-12-32-20-9-10-21-17(14-20)6-7-18(21)16-26(29)30/h8-11,14-15,18H,2-7,12-13,16H2,1H3,(H,29,30)/t18-/m0/s1
• InChIKey: IELCDGLGXNKKIF-SFHVURJKSA-N
• XLogP: 5.66
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	5.66
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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10457843) is 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1cc(-c2nc3c(s2)CCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.

What is the InChIKey of 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is IELCDGLGXNKKIF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-31-24-15-19(27-28-22-4-2-5-25(22)34-27)8-11-23(24)33-13-3-12-32-20-9-10-21-17(14-20)6-7-18(21)16-26(29)30/h8-11,14-15,18H,2-7,12-13,16H2,1H3,(H,29,30)/t18-/m0/s1.

What are the key properties of 2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1S)-5-[3-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 479.60 g/mol, XLogP of 5.66, 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-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10457843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).