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

C26H29NO5S — CID 10254028

IUPAC2-[(1S)-5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIInChI=1S/C26H29NO5S/c1-3-20-16-33-26(27-20)19-7-10-23(24(14-19)30-2)32-12-4-11-31-21-8-9-22-17(13-21)5-6-18(22)15-25(28)29/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyYVTAAESLMBHKDQ-SFHVURJKSA-N
MW467.59 g/mol
LogP5.73
Rot. Bonds11

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

2-[(1S)-5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10254028) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10254028
Molecular FormulaC26H29NO5S
Molecular Weight467.59 g/mol
Exact Mass467.18
IUPAC Name2-[(1S)-5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1
InChIInChI=1S/C26H29NO5S/c1-3-20-16-33-26(27-20)19-7-10-23(24(14-19)30-2)32-12-4-11-31-21-8-9-22-17(13-21)5-6-18(22)15-25(28)29/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyYVTAAESLMBHKDQ-SFHVURJKSA-N
XLogP5.73
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[4-(4-ethyl-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-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10254028) is 2-[(1S)-5-[3-[4-(4-ethyl-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-(4-ethyl-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-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCc1csc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(OC)c2)n1.
What is the InChIKey of 2-[(1S)-5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is YVTAAESLMBHKDQ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-3-20-16-33-26(27-20)19-7-10-23(24(14-19)30-2)32-12-4-11-31-21-8-9-22-17(13-21)5-6-18(22)15-25(28)29/h7-10,13-14,16,18H,3-6,11-12,15H2,1-2H3,(H,28,29)/t18-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 467.59 g/mol, XLogP of 5.73, 11 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-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10254028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).