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

C12H8ClN3O4S — CID 88719714

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid
SMILESNc1nc(C(=NOC(=O)c2ccc(Cl)cc2)C(=O)O)cs1
InChIInChI=1S/C12H8ClN3O4S/c13-7-3-1-6(2-4-7)11(19)20-16-9(10(17)18)8-5-21-12(14)15-8/h1-5H,(H2,14,15)(H,17,18)
InChIKeyQQEGMJWBKNRCDX-UHFFFAOYSA-N
MW325.73 g/mol
LogP2.02
Rot. Bonds4

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

2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid (PubChem CID 88719714) has the molecular formula C12H8ClN3O4S and a molecular weight of 325.73 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid
PubChem CID88719714
Molecular FormulaC12H8ClN3O4S
Molecular Weight325.73 g/mol
Exact Mass324.99
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid
SMILESNc1nc(C(=NOC(=O)c2ccc(Cl)cc2)C(=O)O)cs1
InChIInChI=1S/C12H8ClN3O4S/c13-7-3-1-6(2-4-7)11(19)20-16-9(10(17)18)8-5-21-12(14)15-8/h1-5H,(H2,14,15)(H,17,18)
InChIKeyQQEGMJWBKNRCDX-UHFFFAOYSA-N
XLogP2.02
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.73
LogP ≤ 52.02
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'}

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Related Compounds

2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid
CID 139714456
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
(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)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid
CID 54076453
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetic acid
CID 10117176
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
(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-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] acetate
CID 56631169
(2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 14850487

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid (CID 88719714) is 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid is Nc1nc(C(=NOC(=O)c2ccc(Cl)cc2)C(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid?
The InChIKey is QQEGMJWBKNRCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4S/c13-7-3-1-6(2-4-7)11(19)20-16-9(10(17)18)8-5-21-12(14)15-8/h1-5H,(H2,14,15)(H,17,18).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid?
2-(2-amino-1,3-thiazol-4-yl)-2-(4-chlorobenzoyl)oxyiminoacetic acid has a molecular weight of 325.73 g/mol, XLogP of 2.02, 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-(4-chlorobenzoyl)oxyiminoacetic acid is sourced from PubChem (CID 88719714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).