2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate

C6H6N2O5S — CID 162317113

IUPAC2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate
SMILESO.O=CNc1nc(C(=O)C(=O)O)cs1
InChIInChI=1S/C6H4N2O4S.H2O/c9-2-7-6-8-3(1-13-6)4(10)5(11)12;/h1-2H,(H,11,12)(H,7,8,9);1H2
InChIKeyOJFNKSYYYSGTBY-UHFFFAOYSA-N
MW218.19 g/mol
LogP-0.85
Rot. Bonds4

About 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate

2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate (PubChem CID 162317113) has the molecular formula C6H6N2O5S and a molecular weight of 218.19 g/mol. Its IUPAC name is 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate.

Molecular Properties

Compound Name2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate
PubChem CID162317113
Molecular FormulaC6H6N2O5S
Molecular Weight218.19 g/mol
Exact Mass218.00
IUPAC Name2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate
SMILESO.O=CNc1nc(C(=O)C(=O)O)cs1
InChIInChI=1S/C6H4N2O4S.H2O/c9-2-7-6-8-3(1-13-6)4(10)5(11)12;/h1-2H,(H,11,12)(H,7,8,9);1H2
InChIKeyOJFNKSYYYSGTBY-UHFFFAOYSA-N
XLogP-0.85
TPSA127.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetic acid;hydrochloride
CID 173181360
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-(thietan-3-yloxyimino)acetic acid
CID 14326067
2-ethoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54458077
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-oxoacetic acid
CID 13323080
(2Z)-2-(2-aminoethoxyimino)-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 21286885
2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 11286886
2-(2-formamido-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 87949636
2-butoxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetic acid
CID 54132484
(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-pentoxyiminoacetic acid
CID 12766142
N-(4-amino-1,3-thiazol-2-yl)formamide
CID 87843150
CID 89378164
CID 89378164
N-[4-(N-cyclohexyloxy-C-formylcarbonimidoyl)-1,3-thiazol-2-yl]formamide
CID 54475214

Frequently Asked Questions

What is the IUPAC name of 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate?
The IUPAC name of 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate (CID 162317113) is 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate.
What is the SMILES notation for 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate?
The canonical SMILES for 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate is O.O=CNc1nc(C(=O)C(=O)O)cs1.
What is the InChIKey of 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate?
The InChIKey is OJFNKSYYYSGTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4S.H2O/c9-2-7-6-8-3(1-13-6)4(10)5(11)12;/h1-2H,(H,11,12)(H,7,8,9);1H2.
What are the key properties of 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate?
2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate has a molecular weight of 218.19 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetic acid;hydrate is sourced from PubChem (CID 162317113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).