2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C25H25NO6S — CID 10434749

IUPAC2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C(=O)O
InChIInChI=1S/C25H25NO6S/c1-15-23(25(29)30)33-24(26-15)16-5-7-19(8-6-16)31-11-2-12-32-20-9-10-21-17(13-20)3-4-18(21)14-22(27)28/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKeyRLDHAABFWXUBDC-SFHVURJKSA-N
MW467.54 g/mol
LogP5.17
Rot. Bonds10

About 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 10434749) has the molecular formula C25H25NO6S and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID10434749
Molecular FormulaC25H25NO6S
Molecular Weight467.54 g/mol
Exact Mass467.14
IUPAC Name2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C(=O)O
InChIInChI=1S/C25H25NO6S/c1-15-23(25(29)30)33-24(26-15)16-5-7-19(8-6-16)31-11-2-12-32-20-9-10-21-17(13-20)3-4-18(21)14-22(27)28/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKeyRLDHAABFWXUBDC-SFHVURJKSA-N
XLogP5.17
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Febuxostat
CID 134018
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-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10005763
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
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-{4-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-2-propylphenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10347115

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 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) is 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C(=O)O.
What is the InChIKey of 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RLDHAABFWXUBDC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25NO6S/c1-15-23(25(29)30)33-24(26-15)16-5-7-19(8-6-16)31-11-2-12-32-20-9-10-21-17(13-20)3-4-18(21)14-22(27)28/h5-10,13,18H,2-4,11-12,14H2,1H3,(H,27,28)(H,29,30)/t18-/m0/s1.
What are the key properties of 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 467.54 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 10434749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).