2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid

C24H30N2O6S — CID 67243671

IUPAC2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid
SMILESCC(C)(C)N1C(=O)C(NCCCOc2ccc(CC(=O)O)cc2)=C(c2ccccc2)S1(O)O
InChIInChI=1S/C24H30N2O6S/c1-24(2,3)26-23(29)21(22(33(26,30)31)18-8-5-4-6-9-18)25-14-7-15-32-19-12-10-17(11-13-19)16-20(27)28/h4-6,8-13,25,30-31H,7,14-16H2,1-3H3,(H,27,28)
InChIKeySCRXRYOWHCFRQD-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.35
Rot. Bonds9

About 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid

2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid (PubChem CID 67243671) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid
PubChem CID67243671
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid
SMILESCC(C)(C)N1C(=O)C(NCCCOc2ccc(CC(=O)O)cc2)=C(c2ccccc2)S1(O)O
InChIInChI=1S/C24H30N2O6S/c1-24(2,3)26-23(29)21(22(33(26,30)31)18-8-5-4-6-9-18)25-14-7-15-32-19-12-10-17(11-13-19)16-20(27)28/h4-6,8-13,25,30-31H,7,14-16H2,1-3H3,(H,27,28)
InChIKeySCRXRYOWHCFRQD-UHFFFAOYSA-N
XLogP4.35
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid (CID 67243671) is 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid is CC(C)(C)N1C(=O)C(NCCCOc2ccc(CC(=O)O)cc2)=C(c2ccccc2)S1(O)O.
What is the InChIKey of 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid?
The InChIKey is SCRXRYOWHCFRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-24(2,3)26-23(29)21(22(33(26,30)31)18-8-5-4-6-9-18)25-14-7-15-32-19-12-10-17(11-13-19)16-20(27)28/h4-6,8-13,25,30-31H,7,14-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid?
2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid has a molecular weight of 474.58 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 67243671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).