2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid

C17H13N3O9S — CID 88735462

IUPAC2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
SMILESCC(=O)Oc1ccc(C(=O)ON=C(C(=O)O)c2csc(NC=O)n2)cc1OC(C)=O
InChIInChI=1S/C17H13N3O9S/c1-8(22)27-12-4-3-10(5-13(12)28-9(2)23)16(26)29-20-14(15(24)25)11-6-30-17(19-11)18-7-21/h3-7H,1-2H3,(H,24,25)(H,18,19,21)
InChIKeyKZVMVBMCJJRJIB-UHFFFAOYSA-N
MW435.37 g/mol
LogP1.21
Rot. Bonds8

About 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid

2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid (PubChem CID 88735462) has the molecular formula C17H13N3O9S and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
PubChem CID88735462
Molecular FormulaC17H13N3O9S
Molecular Weight435.37 g/mol
Exact Mass435.04
IUPAC Name2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
SMILESCC(=O)Oc1ccc(C(=O)ON=C(C(=O)O)c2csc(NC=O)n2)cc1OC(C)=O
InChIInChI=1S/C17H13N3O9S/c1-8(22)27-12-4-3-10(5-13(12)28-9(2)23)16(26)29-20-14(15(24)25)11-6-30-17(19-11)18-7-21/h3-7H,1-2H3,(H,24,25)(H,18,19,21)
InChIKeyKZVMVBMCJJRJIB-UHFFFAOYSA-N
XLogP1.21
TPSA170.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54132484
(2Z)-2-(2-aminoethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 21286885
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetic acid
CID 12766142
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid
CID 14326067
(2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
CID 14850487
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetamide
CID 88730387
(2E)-2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxyimino]acetic acid
CID 88615804
2-(2-formamido-1,3-thiazol-4-yl)-2-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]oxyiminoacetic acid
CID 54528151
2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate
CID 162317113
2-(2-amino-1,3-thiazol-4-yl)-2-benzoyloxyiminoacetic acid
CID 139714456

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid (CID 88735462) is 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid is CC(=O)Oc1ccc(C(=O)ON=C(C(=O)O)c2csc(NC=O)n2)cc1OC(C)=O.
What is the InChIKey of 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid?
The InChIKey is KZVMVBMCJJRJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O9S/c1-8(22)27-12-4-3-10(5-13(12)28-9(2)23)16(26)29-20-14(15(24)25)11-6-30-17(19-11)18-7-21/h3-7H,1-2H3,(H,24,25)(H,18,19,21).
What are the key properties of 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid?
2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid has a molecular weight of 435.37 g/mol, XLogP of 1.21, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diacetyloxybenzoyl)oxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 88735462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).