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

C24H30N2O6S — CID 67244156

IUPACmethyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)c1
InChIInChI=1S/C24H30N2O6S/c1-24(2,3)26-22(27)20(21(33(26,29)30)17-10-6-5-7-11-17)25-14-9-15-32-19-13-8-12-18(16-19)23(28)31-4/h5-8,10-13,16,25,29-30H,9,14-15H2,1-4H3
InChIKeyVNKDQRNWCMBWSM-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.51
Rot. Bonds8

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

methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate (PubChem CID 67244156) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate
PubChem CID67244156
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Namemethyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate
SMILESCOC(=O)c1cccc(OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)c1
InChIInChI=1S/C24H30N2O6S/c1-24(2,3)26-22(27)20(21(33(26,29)30)17-10-6-5-7-11-17)25-14-9-15-32-19-13-8-12-18(16-19)23(28)31-4/h5-8,10-13,16,25,29-30H,9,14-15H2,1-4H3
InChIKeyVNKDQRNWCMBWSM-UHFFFAOYSA-N
XLogP4.51
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]propanoic acid
CID 67243199
2-tert-butyl-1,1-dioxo-5-phenyl-4-[2-[3-(trifluoromethoxy)phenoxy]ethylamino]-1,2-thiazol-3-one
CID 67243696
2-[4-[3-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]phenyl]-N,N-dimethylacetamide
CID 11627450
methyl 3-(3-phenoxypropylamino)benzoate
CID 82096562
methyl 3-[3-[(1-methyl-4,5-dioxopyrrolidine-3-carbonyl)amino]propoxy]benzoate
CID 123349111
2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate
CID 140533445
methyl 3-octoxybenzoate
CID 72706029
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 3-(4-oxobutoxy)benzoate
CID 25169734
methyl 3-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethoxy]benzoate
CID 8806513
methyl 3-ethoxybenzoate
CID 3267781

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate?
The IUPAC name of methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate (CID 67244156) is methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate.
What is the SMILES notation for methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate?
The canonical SMILES for methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate is COC(=O)c1cccc(OCCCNC2=C(c3ccccc3)S(O)(O)N(C(C)(C)C)C2=O)c1.
What is the InChIKey of methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate?
The InChIKey is VNKDQRNWCMBWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-24(2,3)26-22(27)20(21(33(26,29)30)17-10-6-5-7-11-17)25-14-9-15-32-19-13-8-12-18(16-19)23(28)31-4/h5-8,10-13,16,25,29-30H,9,14-15H2,1-4H3.
What are the key properties of methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate?
methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate has a molecular weight of 474.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2-tert-butyl-1,1-dihydroxy-3-oxo-5-phenyl-1,2-thiazol-4-yl)amino]propoxy]benzoate is sourced from PubChem (CID 67244156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).