4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid

C23H24N2O3S — CID 162757236

IUPAC4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H24N2O3S/c1-14-20(29-19(25-14)13-24-22(28)23(2,3)4)18-7-5-6-17(12-18)15-8-10-16(11-9-15)21(26)27/h5-12H,13H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyUCOZHPZWKJSORD-UHFFFAOYSA-N
MW408.52 g/mol
LogP5.15
Rot. Bonds5

About 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid

4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid (PubChem CID 162757236) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
PubChem CID162757236
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid
SMILESCc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C23H24N2O3S/c1-14-20(29-19(25-14)13-24-22(28)23(2,3)4)18-7-5-6-17(12-18)15-8-10-16(11-9-15)21(26)27/h5-12H,13H2,1-4H3,(H,24,28)(H,26,27)
InChIKeyUCOZHPZWKJSORD-UHFFFAOYSA-N
XLogP5.15
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid (CID 162757236) is 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid is Cc1nc(CNC(=O)C(C)(C)C)sc1-c1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
The InChIKey is UCOZHPZWKJSORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-14-20(29-19(25-14)13-24-22(28)23(2,3)4)18-7-5-6-17(12-18)15-8-10-16(11-9-15)21(26)27/h5-12H,13H2,1-4H3,(H,24,28)(H,26,27).
What are the key properties of 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid?
4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid has a molecular weight of 408.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(2,2-dimethylpropanoylamino)methyl]-4-methyl-1,3-thiazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 162757236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).