2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid

C20H23N3O7S — CID 54434362

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid
SMILESCC(C)(C)OC(=O)c1cc(CON=C(C(=O)O)c2csc(N)n2)cc2c1OC(C)(C)O2
InChIInChI=1S/C20H23N3O7S/c1-19(2,3)30-17(26)11-6-10(7-13-15(11)29-20(4,5)28-13)8-27-23-14(16(24)25)12-9-31-18(21)22-12/h6-7,9H,8H2,1-5H3,(H2,21,22)(H,24,25)
InChIKeyWJRZKUMGPZKRIT-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.19
Rot. Bonds6

About 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid

2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid (PubChem CID 54434362) has the molecular formula C20H23N3O7S and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid
PubChem CID54434362
Molecular FormulaC20H23N3O7S
Molecular Weight449.49 g/mol
Exact Mass449.13
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid
SMILESCC(C)(C)OC(=O)c1cc(CON=C(C(=O)O)c2csc(N)n2)cc2c1OC(C)(C)O2
InChIInChI=1S/C20H23N3O7S/c1-19(2,3)30-17(26)11-6-10(7-13-15(11)29-20(4,5)28-13)8-27-23-14(16(24)25)12-9-31-18(21)22-12/h6-7,9H,8H2,1-5H3,(H2,21,22)(H,24,25)
InChIKeyWJRZKUMGPZKRIT-UHFFFAOYSA-N
XLogP3.19
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-4-yl]methoxyimino]acetic acid
CID 54292519
tert-butyl 4-[[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-ethoxy-2-oxoethylidene]amino]oxymethyl]-2,2-dimethyl-1,3-benzodioxole-5-carboxylate
CID 14276365
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetic acid
CID 54296615
2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 54085926
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
CID 165345269
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
CID 18942801
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid
CID 54076453

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid (CID 54434362) is 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid is CC(C)(C)OC(=O)c1cc(CON=C(C(=O)O)c2csc(N)n2)cc2c1OC(C)(C)O2.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid?
The InChIKey is WJRZKUMGPZKRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7S/c1-19(2,3)30-17(26)11-6-10(7-13-15(11)29-20(4,5)28-13)8-27-23-14(16(24)25)12-9-31-18(21)22-12/h6-7,9H,8H2,1-5H3,(H2,21,22)(H,24,25).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid?
2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid has a molecular weight of 449.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-[[2,2-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-benzodioxol-5-yl]methoxyimino]acetic acid is sourced from PubChem (CID 54434362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).