sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride

C7H7N4NaO3S — CID 173396804

IUPACsodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride
SMILESN#CCON=C(C(=O)O)c1csc(N)n1.[H-].[Na+]
InChIInChI=1S/C7H6N4O3S.Na.H/c8-1-2-14-11-5(6(12)13)4-3-15-7(9)10-4;;/h3H,2H2,(H2,9,10)(H,12,13);;/q;+1;-1
InChIKeyKULBXDTVWKAQHU-UHFFFAOYSA-N
MW250.21 g/mol
LogP-2.83
Rot. Bonds4

About sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride

sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride (PubChem CID 173396804) has the molecular formula C7H7N4NaO3S and a molecular weight of 250.21 g/mol. Its IUPAC name is sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride.

Molecular Properties

Compound Namesodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride
PubChem CID173396804
Molecular FormulaC7H7N4NaO3S
Molecular Weight250.21 g/mol
Exact Mass250.01
IUPAC Namesodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride
SMILESN#CCON=C(C(=O)O)c1csc(N)n1.[H-].[Na+]
InChIInChI=1S/C7H6N4O3S.Na.H/c8-1-2-14-11-5(6(12)13)4-3-15-7(9)10-4;;/h3H,2H2,(H2,9,10)(H,12,13);;/q;+1;-1
InChIKeyKULBXDTVWKAQHU-UHFFFAOYSA-N
XLogP-2.83
TPSA121.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-2.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetic acid
CID 14193034
(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
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methylsulfanylmethoxyimino)acetic acid
CID 165345269
2-(2-amino-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethoxyimino)acetic acid
CID 54296615
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetic acid
CID 10870340
2-acetyloxyimino-2-(2-amino-1,3-thiazol-4-yl)acetic acid;dihydrochloride
CID 173277547
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-chloro-2-oxoethylidene]amino]oxyacetic acid;hydrochloride
CID 85059142
(2E)-2-(2-amino-2-oxoethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 154043594
2-(2-amino-1,3-thiazol-4-yl)-2-[(2,4-dichlorophenyl)methoxyimino]acetic acid
CID 54076453
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54526639
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methoxy-2-oxoethoxy)iminoethanethioic S-acid
CID 175385566

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride?
The IUPAC name of sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride (CID 173396804) is sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride.
What is the SMILES notation for sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride?
The canonical SMILES for sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride is N#CCON=C(C(=O)O)c1csc(N)n1.[H-].[Na+].
What is the InChIKey of sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride?
The InChIKey is KULBXDTVWKAQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S.Na.H/c8-1-2-14-11-5(6(12)13)4-3-15-7(9)10-4;;/h3H,2H2,(H2,9,10)(H,12,13);;/q;+1;-1.
What are the key properties of sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride?
sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride has a molecular weight of 250.21 g/mol, XLogP of -2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(2-amino-1,3-thiazol-4-yl)-2-(cyanomethoxyimino)acetic acid;hydride is sourced from PubChem (CID 173396804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).