(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

C13H18N2O5S — CID 135193920

IUPAC(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCc1nc(/C(=N/OCCC(=O)OC(C)(C)C)C(=O)O)cs1
InChIInChI=1S/C13H18N2O5S/c1-8-14-9(7-21-8)11(12(17)18)15-19-6-5-10(16)20-13(2,3)4/h7H,5-6H2,1-4H3,(H,17,18)/b15-11-
InChIKeyXCFIZMACKBYEKX-PTNGSMBKSA-N
MW314.36 g/mol
LogP1.99
Rot. Bonds6

About (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid

(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 135193920) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
PubChem CID135193920
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
SMILESCc1nc(/C(=N/OCCC(=O)OC(C)(C)C)C(=O)O)cs1
InChIInChI=1S/C13H18N2O5S/c1-8-14-9(7-21-8)11(12(17)18)15-19-6-5-10(16)20-13(2,3)4/h7H,5-6H2,1-4H3,(H,17,18)/b15-11-
InChIKeyXCFIZMACKBYEKX-PTNGSMBKSA-N
XLogP1.99
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)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

Related Compounds

(2Z)-2-(2-hydroxyethoxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 135193915
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 54419503
(2Z)-2-(1,3-dihydroxy-2-methylpropan-2-yl)oxyimino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 135193885
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxyiminoacetic acid
CID 18942801
2-[(Z)-[carboxy-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-thiazol-4-yl]methylidene]amino]oxy-2-methylpropanoic acid
CID 172917238
tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
CID 165465018
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 91290496
(2E)-2-methoxyimino-2-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10133855
tert-butyl 4-aminooxypiperidine-1-carboxylate;ethyl 2-(2-methyl-1,3-thiazol-4-yl)-2-oxoacetate;(2Z)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxyimino]-2-(2-methyl-1,3-thiazol-4-yl)acetic acid
CID 172928160
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
2-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
CID 90693174

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid (CID 135193920) is (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is Cc1nc(/C(=N/OCCC(=O)OC(C)(C)C)C(=O)O)cs1.
What is the InChIKey of (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is XCFIZMACKBYEKX-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-8-14-9(7-21-8)11(12(17)18)15-19-6-5-10(16)20-13(2,3)4/h7H,5-6H2,1-4H3,(H,17,18)/b15-11-.
What are the key properties of (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid?
(2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 314.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]imino-2-(2-methyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 135193920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).