2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid

C12H9Cl2N3O3S — CID 54076453

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid
SMILESNc1nc(C(=NOCc2ccc(Cl)cc2Cl)C(=O)O)cs1
InChIInChI=1S/C12H9Cl2N3O3S/c13-7-2-1-6(8(14)3-7)4-20-17-10(11(18)19)9-5-21-12(15)16-9/h1-3,5H,4H2,(H2,15,16)(H,18,19)
InChIKeyMKAZJZRRIPEKES-UHFFFAOYSA-N
MW346.20 g/mol
LogP3.04
Rot. Bonds5

About 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid

2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid (PubChem CID 54076453) has the molecular formula C12H9Cl2N3O3S and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid
PubChem CID54076453
Molecular FormulaC12H9Cl2N3O3S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid
SMILESNc1nc(C(=NOCc2ccc(Cl)cc2Cl)C(=O)O)cs1
InChIInChI=1S/C12H9Cl2N3O3S/c13-7-2-1-6(8(14)3-7)4-20-17-10(11(18)19)9-5-21-12(15)16-9/h1-3,5H,4H2,(H2,15,16)(H,18,19)
InChIKeyMKAZJZRRIPEKES-UHFFFAOYSA-N
XLogP3.04
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid
CID 88719714
(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
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2,6-dichlorophenyl)methoxyimino]acetate
CID 86742870
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
(2Z)-2-[(2,4-dichlorophenyl)methoxyimino]-3-oxobutanoic acid
CID 88719702
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
benzyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetate
CID 139807125

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid (CID 54076453) is 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid is Nc1nc(C(=NOCc2ccc(Cl)cc2Cl)C(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid?
The InChIKey is MKAZJZRRIPEKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3S/c13-7-2-1-6(8(14)3-7)4-20-17-10(11(18)19)9-5-21-12(15)16-9/h1-3,5H,4H2,(H2,15,16)(H,18,19).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid?
2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid has a molecular weight of 346.20 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid is sourced from PubChem (CID 54076453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).