(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid

C9H10N4O4S — CID 86742631

IUPAC(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid
SMILESNc1nc(/C(=N\O[C@H]2CCNC2=O)C(=O)O)cs1
InChIInChI=1S/C9H10N4O4S/c10-9-12-4(3-18-9)6(8(15)16)13-17-5-1-2-11-7(5)14/h3,5H,1-2H2,(H2,10,12)(H,11,14)(H,15,16)/b13-6+/t5-/m0/s1
InChIKeyBRDCTHURHOTUAP-LQUGBXFWSA-N
MW270.27 g/mol
LogP-0.58
Rot. Bonds4

About (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid

(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid (PubChem CID 86742631) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid
PubChem CID86742631
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC Name(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid
SMILESNc1nc(/C(=N\O[C@H]2CCNC2=O)C(=O)O)cs1
InChIInChI=1S/C9H10N4O4S/c10-9-12-4(3-18-9)6(8(15)16)13-17-5-1-2-11-7(5)14/h3,5H,1-2H2,(H2,10,12)(H,11,14)(H,15,16)/b13-6+/t5-/m0/s1
InChIKeyBRDCTHURHOTUAP-LQUGBXFWSA-N
XLogP-0.58
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetamide
CID 88723461
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetate
CID 54184556
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetate
CID 86742632
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylcyclohexyl)oxyiminoacetic acid
CID 21248809
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
CID 86742865
2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
CID 54362828
2-(2-amino-1,3-thiazol-4-yl)-2-(4-tert-butylcyclohexyl)oxyiminoacetic acid
CID 54129549
2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid
CID 54291324
(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-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-oxopyrrolidin-3-yl)oxyiminoacetyl]amino]-3-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88643463

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid?
The IUPAC name of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid (CID 86742631) is (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid.
What is the SMILES notation for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid?
The canonical SMILES for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid is Nc1nc(/C(=N\O[C@H]2CCNC2=O)C(=O)O)cs1.
What is the InChIKey of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid?
The InChIKey is BRDCTHURHOTUAP-LQUGBXFWSA-N. The full InChI is InChI=1S/C9H10N4O4S/c10-9-12-4(3-18-9)6(8(15)16)13-17-5-1-2-11-7(5)14/h3,5H,1-2H2,(H2,10,12)(H,11,14)(H,15,16)/b13-6+/t5-/m0/s1.
What are the key properties of (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid?
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid has a molecular weight of 270.27 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid is sourced from PubChem (CID 86742631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).