2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid

C22H21NO3S — CID 118604051

IUPAC2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C22H21NO3S/c24-20(22-23-19(15-27-22)14-21(25)26)9-5-4-6-16-10-12-18(13-11-16)17-7-2-1-3-8-17/h1-3,7-8,10-13,15H,4-6,9,14H2,(H,25,26)
InChIKeyWOVPODKVLSGKMF-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.03
Rot. Bonds9

About 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 118604051) has the molecular formula C22H21NO3S and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID118604051
Molecular FormulaC22H21NO3S
Molecular Weight379.48 g/mol
Exact Mass379.12
IUPAC Name2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C22H21NO3S/c24-20(22-23-19(15-27-22)14-21(25)26)9-5-4-6-16-10-12-18(13-11-16)17-7-2-1-3-8-17/h1-3,7-8,10-13,15H,4-6,9,14H2,(H,25,26)
InChIKeyWOVPODKVLSGKMF-UHFFFAOYSA-N
XLogP5.03
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetate
CID 51041858
2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazole-4-carboxylic acid
CID 51041859
2-[2-[2-(4-phenylphenoxy)ethyl]-1,3-thiazol-4-yl]acetic acid
CID 4980882
2-[2-(4-phenylanilino)-1,3-thiazol-4-yl]acetic acid
CID 58795522
2-[2-[2-(4-ethylphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159479
2-[2-[2-(2-ethoxyphenoxy)acetyl]-1,3-thiazol-4-yl]acetic acid
CID 9159640
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159753
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
4-(4-phenylphenyl)butan-1-ol
CID 11970468
calcium;hydride;2-(4-phenylphenyl)acetic acid
CID 174946649
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid (CID 118604051) is 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(C(=O)CCCCc2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WOVPODKVLSGKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S/c24-20(22-23-19(15-27-22)14-21(25)26)9-5-4-6-16-10-12-18(13-11-16)17-7-2-1-3-8-17/h1-3,7-8,10-13,15H,4-6,9,14H2,(H,25,26).
What are the key properties of 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 379.48 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-phenylphenyl)pentanoyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 118604051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).