4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid

C15H17NO3S — CID 43243704

IUPAC4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESCc1ccc(C)c(-c2csc(=O)n2CCCC(=O)O)c1
InChIInChI=1S/C15H17NO3S/c1-10-5-6-11(2)12(8-10)13-9-20-15(19)16(13)7-3-4-14(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyPRNKFDNNGBJTIX-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.06
Rot. Bonds5

About 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid

4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid (PubChem CID 43243704) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
PubChem CID43243704
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
SMILESCc1ccc(C)c(-c2csc(=O)n2CCCC(=O)O)c1
InChIInChI=1S/C15H17NO3S/c1-10-5-6-11(2)12(8-10)13-9-20-15(19)16(13)7-3-4-14(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyPRNKFDNNGBJTIX-UHFFFAOYSA-N
XLogP3.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid (CID 43243704) is 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid is Cc1ccc(C)c(-c2csc(=O)n2CCCC(=O)O)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
The InChIKey is PRNKFDNNGBJTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10-5-6-11(2)12(8-10)13-9-20-15(19)16(13)7-3-4-14(17)18/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid?
4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid is sourced from PubChem (CID 43243704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).