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

C28H31NO6S — CID 10075037

IUPAC2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]-3-propylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C28H31NO6S/c1-3-5-20-14-21(27-29-17(2)26(36-27)28(32)33)8-11-24(20)35-13-4-12-34-22-9-10-23-18(15-22)6-7-19(23)16-25(30)31/h8-11,14-15,19H,3-7,12-13,16H2,1-2H3,(H,30,31)(H,32,33)/t19-/m0/s1
InChIKeyFKPYJIJYMXBAFW-IBGZPJMESA-N
MW509.62 g/mol
LogP6.12
Rot. Bonds12

About 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

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 (PubChem CID 10075037) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]-3-propylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID10075037
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name2-[4-[3-[[(1S)-1-(carboxymethyl)-2,3-dihydro-1H-inden-5-yl]oxy]propoxy]-3-propylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIInChI=1S/C28H31NO6S/c1-3-5-20-14-21(27-29-17(2)26(36-27)28(32)33)8-11-24(20)35-13-4-12-34-22-9-10-23-18(15-22)6-7-19(23)16-25(30)31/h8-11,14-15,19H,3-7,12-13,16H2,1-2H3,(H,30,31)(H,32,33)/t19-/m0/s1
InChIKeyFKPYJIJYMXBAFW-IBGZPJMESA-N
XLogP6.12
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 56.12
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-(4,5-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-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-[(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
2-[(1S)-5-{3-[2-methoxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10368444
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
2-[(1S)-5-{3-[4-(4-methoxy-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10455871

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O.
What is the InChIKey of 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?
The InChIKey is FKPYJIJYMXBAFW-IBGZPJMESA-N. The full InChI is InChI=1S/C28H31NO6S/c1-3-5-20-14-21(27-29-17(2)26(36-27)28(32)33)8-11-24(20)35-13-4-12-34-22-9-10-23-18(15-22)6-7-19(23)16-25(30)31/h8-11,14-15,19H,3-7,12-13,16H2,1-2H3,(H,30,31)(H,32,33)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.62 g/mol, XLogP of 6.12, 12 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]-3-propylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 10075037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).