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

C28H33NO5S — CID 10480923

IUPAC2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc(OCC)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C28H33NO5S/c1-3-6-21-15-22(28-29-26(18-35-28)32-4-2)9-12-25(21)34-14-5-13-33-23-10-11-24-19(16-23)7-8-20(24)17-27(30)31/h9-12,15-16,18,20H,3-8,13-14,17H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyDTSZUNRPQWYGHX-FQEVSTJZSA-N
MW495.64 g/mol
LogP6.51
Rot. Bonds13

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

2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 10480923) has the molecular formula C28H33NO5S and a molecular weight of 495.64 g/mol. Its IUPAC name is 2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID10480923
Molecular FormulaC28H33NO5S
Molecular Weight495.64 g/mol
Exact Mass495.21
IUPAC Name2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCCCc1cc(-c2nc(OCC)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C28H33NO5S/c1-3-6-21-15-22(28-29-26(18-35-28)32-4-2)9-12-25(21)34-14-5-13-33-23-10-11-24-19(16-23)7-8-20(24)17-27(30)31/h9-12,15-16,18,20H,3-8,13-14,17H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyDTSZUNRPQWYGHX-FQEVSTJZSA-N
XLogP6.51
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.64
LogP ≤ 56.51
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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Related Compounds

2-[(1S)-5-{3-[2-methoxy-4-(1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110483
2-[(1S)-5-{3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 9982759
2-[(1S)-5-{3-[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10003213
2-[(1S)-5-{3-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10074964
2-[4-(3-{[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy}propoxy)-3-propylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 10075037
2-[(1S)-5-{3-[4-(4-ethoxy-5-methyl-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10075041
2-[(1S)-5-(3-{2-propyl-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10075336
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
2-[(1S)-5-[3-(4-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}-2-propylphenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10323352
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
2-[(1S)-5-(3-{4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10347115
2-[4-(3-{[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy}propoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 10434749

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 10480923) is 2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is CCCc1cc(-c2nc(OCC)cs2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is DTSZUNRPQWYGHX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33NO5S/c1-3-6-21-15-22(28-29-26(18-35-28)32-4-2)9-12-25(21)34-14-5-13-33-23-10-11-24-19(16-23)7-8-20(24)17-27(30)31/h9-12,15-16,18,20H,3-8,13-14,17H2,1-2H3,(H,30,31)/t20-/m0/s1.
What are the key properties of 2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[(1S)-5-[3-[4-(4-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 495.64 g/mol, XLogP of 6.51, 13 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-ethoxy-1,3-thiazol-2-yl)-2-propylphenoxy]propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 10480923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).