2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid

C19H23NO3S — CID 148689231

IUPAC2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
SMILESCCCCCC(CC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C19H23NO3S/c1-2-3-5-10-15(19(22)23)11-17(21)12-16-13-24-18(20-16)14-8-6-4-7-9-14/h4,6-9,13,15H,2-3,5,10-12H2,1H3,(H,22,23)
InChIKeyNTCXYKYWZYOIMS-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.59
Rot. Bonds10

About 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid

2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid (PubChem CID 148689231) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid.

Molecular Properties

Compound Name2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
PubChem CID148689231
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid
SMILESCCCCCC(CC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C19H23NO3S/c1-2-3-5-10-15(19(22)23)11-17(21)12-16-13-24-18(20-16)14-8-6-4-7-9-14/h4,6-9,13,15H,2-3,5,10-12H2,1H3,(H,22,23)
InChIKeyNTCXYKYWZYOIMS-UHFFFAOYSA-N
XLogP4.59
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.59
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

2-[(2-phenyl-1,3-thiazol-4-yl)methyl]nonanamide
CID 175903171
(2S)-2-benzyl-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 158161586
(2R)-2-benzyl-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid;sulfane
CID 161101921
5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-ethyl-4-oxopentanoic acid
CID 161099484
(2R)-5-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 159025387
(2S)-2-[3-(carbamoylamino)propyl]-5-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
CID 146852082
(2R)-2-benzyl-4-oxo-5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]pentanoic acid
CID 159985166
(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid
CID 160626807
(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
CID 161429755
2-(2,5-difluorophenyl)-4-oxo-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid
CID 161460814
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
sodium 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 4671727

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid?
The IUPAC name of 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid (CID 148689231) is 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid.
What is the SMILES notation for 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid?
The canonical SMILES for 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid is CCCCCC(CC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid?
The InChIKey is NTCXYKYWZYOIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-2-3-5-10-15(19(22)23)11-17(21)12-16-13-24-18(20-16)14-8-6-4-7-9-14/h4,6-9,13,15H,2-3,5,10-12H2,1H3,(H,22,23).
What are the key properties of 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid?
2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid has a molecular weight of 345.46 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propyl]heptanoic acid is sourced from PubChem (CID 148689231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).