2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid

C10H8ClN5O4S — CID 88738548

IUPAC2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid
SMILESO=C(CCl)Nc1nc(C(=NN2CC=NC2=O)C(=O)O)cs1
InChIInChI=1S/C10H8ClN5O4S/c11-3-6(17)14-9-13-5(4-21-9)7(8(18)19)15-16-2-1-12-10(16)20/h1,4H,2-3H2,(H,18,19)(H,13,14,17)
InChIKeyGAHZXXSQAMCQLO-UHFFFAOYSA-N
MW329.73 g/mol
LogP0.62
Rot. Bonds5

About 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid (PubChem CID 88738548) has the molecular formula C10H8ClN5O4S and a molecular weight of 329.73 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid
PubChem CID88738548
Molecular FormulaC10H8ClN5O4S
Molecular Weight329.73 g/mol
Exact Mass329.00
IUPAC Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid
SMILESO=C(CCl)Nc1nc(C(=NN2CC=NC2=O)C(=O)O)cs1
InChIInChI=1S/C10H8ClN5O4S/c11-3-6(17)14-9-13-5(4-21-9)7(8(18)19)15-16-2-1-12-10(16)20/h1,4H,2-3H2,(H,18,19)(H,13,14,17)
InChIKeyGAHZXXSQAMCQLO-UHFFFAOYSA-N
XLogP0.62
TPSA124.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid
CID 13323080
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 54419503
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-ethoxyiminoacetyl chloride;hydrochloride
CID 19869087
ethyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetate
CID 3593442
2-hydroxyimino-2-[2-[(2-methoxyacetyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 139701853
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-[(2R,3S)-2-hydroxy-1-methyl-4-oxoazetidin-3-yl]-2-methoxyiminoacetamide
CID 173420867
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675
(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 57207217
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyimino-N-[(2S,3S)-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidin-3-yl]acetamide
CID 13341829
(4R,6S,7R)-7-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88771277
ethyl (2S,3S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-1-methoxy-2-methylsulfanyl-4-oxoazetidine-2-carboxylate
CID 150140515

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid (CID 88738548) is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid is O=C(CCl)Nc1nc(C(=NN2CC=NC2=O)C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid?
The InChIKey is GAHZXXSQAMCQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5O4S/c11-3-6(17)14-9-13-5(4-21-9)7(8(18)19)15-16-2-1-12-10(16)20/h1,4H,2-3H2,(H,18,19)(H,13,14,17).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid?
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid has a molecular weight of 329.73 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid is sourced from PubChem (CID 88738548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).