2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride

C7H7Cl2N3O4S — CID 85059142

IUPAC2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
SMILESCl.Nc1nc(C(=NOCC(=O)O)C(=O)Cl)cs1
InChIInChI=1S/C7H6ClN3O4S.ClH/c8-6(14)5(11-15-1-4(12)13)3-2-16-7(9)10-3;/h2H,1H2,(H2,9,10)(H,12,13);1H
InChIKeyMXQMJHJCAVPARM-UHFFFAOYSA-N
MW300.12 g/mol
LogP0.72
Rot. Bonds5

About 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride (PubChem CID 85059142) has the molecular formula C7H7Cl2N3O4S and a molecular weight of 300.12 g/mol. Its IUPAC name is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
PubChem CID85059142
Molecular FormulaC7H7Cl2N3O4S
Molecular Weight300.12 g/mol
Exact Mass298.95
IUPAC Name2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
SMILESCl.Nc1nc(C(=NOCC(=O)O)C(=O)Cl)cs1
InChIInChI=1S/C7H6ClN3O4S.ClH/c8-6(14)5(11-15-1-4(12)13)3-2-16-7(9)10-3;/h2H,1H2,(H2,9,10)(H,12,13);1H
InChIKeyMXQMJHJCAVPARM-UHFFFAOYSA-N
XLogP0.72
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.12
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride with MolForge

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Related Compounds

2-[(Z)-1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 149383039
2-[1-(2-amino-1,3-thiazol-4-yl)ethylideneamino]oxyacetic acid
CID 123144089
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid
CID 168784586
(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-(2-oxopropoxyimino)acetamide
CID 89243139
(2E)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 154043594
(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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(1-hydroxy-2,2-dimethyl-4-oxoazetidin-3-yl)-2-oxopropylidene]amino]oxyacetic acid
CID 172975705
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
CID 175385566
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
CID 165345269
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino-N-methylacetamide
CID 59874410

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride?
The IUPAC name of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride (CID 85059142) is 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride?
The canonical SMILES for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride is Cl.Nc1nc(C(=NOCC(=O)O)C(=O)Cl)cs1.
What is the InChIKey of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride?
The InChIKey is MXQMJHJCAVPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O4S.ClH/c8-6(14)5(11-15-1-4(12)13)3-2-16-7(9)10-3;/h2H,1H2,(H2,9,10)(H,12,13);1H.
What are the key properties of 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride?
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride has a molecular weight of 300.12 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride is sourced from PubChem (CID 85059142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).