2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid

C7H5ClN2O4S — CID 13323080

IUPAC2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESO=C(CCl)Nc1nc(C(=O)C(=O)O)cs1
InChIInChI=1S/C7H5ClN2O4S/c8-1-4(11)10-7-9-3(2-15-7)5(12)6(13)14/h2H,1H2,(H,13,14)(H,9,10,11)
InChIKeyYMRVLINIIYCUHC-UHFFFAOYSA-N
MW248.65 g/mol
LogP0.59
Rot. Bonds4

About 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid (PubChem CID 13323080) has the molecular formula C7H5ClN2O4S and a molecular weight of 248.65 g/mol. Its IUPAC name is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid
PubChem CID13323080
Molecular FormulaC7H5ClN2O4S
Molecular Weight248.65 g/mol
Exact Mass247.97
IUPAC Name2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid
SMILESO=C(CCl)Nc1nc(C(=O)C(=O)O)cs1
InChIInChI=1S/C7H5ClN2O4S/c8-1-4(11)10-7-9-3(2-15-7)5(12)6(13)14/h2H,1H2,(H,13,14)(H,9,10,11)
InChIKeyYMRVLINIIYCUHC-UHFFFAOYSA-N
XLogP0.59
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.65
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[(2-oxo-4H-imidazol-3-yl)imino]acetic acid
CID 88738548
(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-(2-trimethylsilylethoxyimino)acetic acid
CID 88756843
2-chloro-N-[4-(2-oxoethyl)-1,3-thiazol-2-yl]acetamide
CID 54546949
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 54419503
2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate
CID 162317113
(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
methyl 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetate
CID 173396675
2-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1133114
N-(4-acetyl-1,3-thiazol-2-yl)-3-chloro-2,2-dimethylpropanamide
CID 64557492
N-(4-acetyl-1,3-thiazol-2-yl)-3-(tert-butylamino)propanamide
CID 64556718
N-(4-acetyl-1,3-thiazol-2-yl)-3-(propan-2-ylamino)propanamide
CID 64557705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid (CID 13323080) is 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid is O=C(CCl)Nc1nc(C(=O)C(=O)O)cs1.
What is the InChIKey of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
The InChIKey is YMRVLINIIYCUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O4S/c8-1-4(11)10-7-9-3(2-15-7)5(12)6(13)14/h2H,1H2,(H,13,14)(H,9,10,11).
What are the key properties of 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid?
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid has a molecular weight of 248.65 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 13323080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).