2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

C12H14N6O7S — CID 172986905

IUPAC2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
SMILESNC(=O)OCC1NC(=O)C1NC(=O)/C(=N\OCC(=O)O)c1csc(N)n1
InChIInChI=1S/C12H14N6O7S/c13-11-16-5(3-26-11)8(18-25-2-6(19)20)10(22)17-7-4(15-9(7)21)1-24-12(14)23/h3-4,7H,1-2H2,(H2,13,16)(H2,14,23)(H,15,21)(H,17,22)(H,19,20)/b18-8-
InChIKeyKUEWDZMHPOGSKP-LSCVHKIXSA-N
MW386.35 g/mol
LogP-2.39
Rot. Bonds8

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (PubChem CID 172986905) has the molecular formula C12H14N6O7S and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
PubChem CID172986905
Molecular FormulaC12H14N6O7S
Molecular Weight386.35 g/mol
Exact Mass386.06
IUPAC Name2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
SMILESNC(=O)OCC1NC(=O)C1NC(=O)/C(=N\OCC(=O)O)c1csc(N)n1
InChIInChI=1S/C12H14N6O7S/c13-11-16-5(3-26-11)8(18-25-2-6(19)20)10(22)17-7-4(15-9(7)21)1-24-12(14)23/h3-4,7H,1-2H2,(H2,13,16)(H2,14,23)(H,15,21)(H,17,22)(H,19,20)/b18-8-
InChIKeyKUEWDZMHPOGSKP-LSCVHKIXSA-N
XLogP-2.39
TPSA208.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

CID 173392088
CID 173392088
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-(carbamoyloxymethyl)-4-oxo-1-sulfonatoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetate
CID 172973349
sodium;(2S,3S)-3-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid;hydride
CID 173396937
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-(tert-butylamino)-2-oxoethylidene]amino]oxyacetic acid
CID 168784586
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 171148477
(2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88627025
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-methoxy-2-oxoacetyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid
CID 54430052
2-[[2-[[2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 57195567
2-[[2-[[(2R,3S)-2-(acetamidomethyl)-4-oxo-1-sulfoazetidin-3-yl]amino]-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino]oxyacetic acid
CID 173396065
(6S)-3-(aminomethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88629275
(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 57226874

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid (CID 172986905) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is NC(=O)OCC1NC(=O)C1NC(=O)/C(=N\OCC(=O)O)c1csc(N)n1.
What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?
The InChIKey is KUEWDZMHPOGSKP-LSCVHKIXSA-N. The full InChI is InChI=1S/C12H14N6O7S/c13-11-16-5(3-26-11)8(18-25-2-6(19)20)10(22)17-7-4(15-9(7)21)1-24-12(14)23/h3-4,7H,1-2H2,(H2,13,16)(H2,14,23)(H,15,21)(H,17,22)(H,19,20)/b18-8-.
What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid?
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid has a molecular weight of 386.35 g/mol, XLogP of -2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[2-(carbamoyloxymethyl)-4-oxoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid is sourced from PubChem (CID 172986905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).