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

C27H29NO6S — CID 10074505

About 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]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-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10074505) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-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-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 10074505
• Molecular Formula: C27H29NO6S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.17
• IUPAC Name: 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: COc1cc(-c2nc(C)c(C(C)=O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
• InChI: InChI=1S/C27H29NO6S/c1-16-26(17(2)29)35-27(28-16)20-7-10-23(24(14-20)32-3)34-12-4-11-33-21-8-9-22-18(13-21)5-6-19(22)15-25(30)31/h7-10,13-14,19H,4-6,11-12,15H2,1-3H3,(H,30,31)/t19-/m0/s1
• InChIKey: IILOBIPXSQDFDA-IBGZPJMESA-N
• XLogP: 5.68
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	5.68
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-[4-(5-acetyl-4-methyl-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-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10074505) is 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-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-acetyl-4-methyl-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-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is COc1cc(-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-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is IILOBIPXSQDFDA-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29NO6S/c1-16-26(17(2)29)35-27(28-16)20-7-10-23(24(14-20)32-3)34-12-4-11-33-21-8-9-22-18(13-21)5-6-19(22)15-25(30)31/h7-10,13-14,19H,4-6,11-12,15H2,1-3H3,(H,30,31)/t19-/m0/s1.

What are the key properties of 2-[(1S)-5-[3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]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-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 495.60 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10074505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).