2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid

C12H9N3O4S — CID 139714456

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid
SMILESNc1nc(C(=NOC(=O)c2ccccc2)C(=O)O)cs1
InChIInChI=1S/C12H9N3O4S/c13-12-14-8(6-20-12)9(10(16)17)15-19-11(18)7-4-2-1-3-5-7/h1-6H,(H2,13,14)(H,16,17)
InChIKeyVRFNILDZLJBOIQ-UHFFFAOYSA-N
MW291.29 g/mol
LogP1.37
Rot. Bonds4

About 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid

2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid (PubChem CID 139714456) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid
PubChem CID139714456
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid
SMILESNc1nc(C(=NOC(=O)c2ccccc2)C(=O)O)cs1
InChIInChI=1S/C12H9N3O4S/c13-12-14-8(6-20-12)9(10(16)17)15-19-11(18)7-4-2-1-3-5-7/h1-6H,(H2,13,14)(H,16,17)
InChIKeyVRFNILDZLJBOIQ-UHFFFAOYSA-N
XLogP1.37
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic 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

2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid
CID 88719714
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
(2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 14850487
(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
2-[[(2-amino-1,3-thiazol-4-yl)-carboxymethylidene]amino]oxyprop-2-enoic acid;2,2,2-trifluoroacetic acid
CID 86745427
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid;N,N-dimethylacetamide
CID 85351612
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
CID 165345269
2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetic acid
CID 54296615
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethoxy]iminoacetic acid
CID 21289891

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid (CID 139714456) is 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid is Nc1nc(C(=NOC(=O)c2ccccc2)C(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid?
The InChIKey is VRFNILDZLJBOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c13-12-14-8(6-20-12)9(10(16)17)15-19-11(18)7-4-2-1-3-5-7/h1-6H,(H2,13,14)(H,16,17).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid?
2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid has a molecular weight of 291.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid is sourced from PubChem (CID 139714456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).