sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate

C12H14N3NaO3S — CID 23711522

IUPACsodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate
SMILESC=C1CCC(O/N=C(\C(=O)[O-])c2csc(N)n2)CC1.[Na+]
InChIInChI=1S/C12H15N3O3S.Na/c1-7-2-4-8(5-3-7)18-15-10(11(16)17)9-6-19-12(13)14-9;/h6,8H,1-5H2,(H2,13,14)(H,16,17);/q;+1/p-1/b15-10-;
InChIKeyWVPYRBCUCZJZMD-AZJSCORLSA-M
MW303.32 g/mol
LogP-2.30
Rot. Bonds4

About sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate

sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate (PubChem CID 23711522) has the molecular formula C12H14N3NaO3S and a molecular weight of 303.32 g/mol. Its IUPAC name is sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate.

Molecular Properties

Compound Namesodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate
PubChem CID23711522
Molecular FormulaC12H14N3NaO3S
Molecular Weight303.32 g/mol
Exact Mass303.07
IUPAC Namesodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate
SMILESC=C1CCC(O/N=C(\C(=O)[O-])c2csc(N)n2)CC1.[Na+]
InChIInChI=1S/C12H15N3O3S.Na/c1-7-2-4-8(5-3-7)18-15-10(11(16)17)9-6-19-12(13)14-9;/h6,8H,1-5H2,(H2,13,14)(H,16,17);/q;+1/p-1/b15-10-;
InChIKeyWVPYRBCUCZJZMD-AZJSCORLSA-M
XLogP-2.30
TPSA100.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(thian-4-yloxyimino)acetate
CID 23711539
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[4-(dimethylcarbamoyl)cyclohexyl]oxyiminoacetate
CID 88628135
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
CID 88633576
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetate
CID 54412970
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylcyclohexyl)oxyiminoacetic acid
CID 21248809
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
CID 21248947
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohexyloxyiminoacetate
CID 19853740
2-(2-amino-1,3-thiazol-4-yl)-2-(4-tert-butylcyclohexyl)oxyiminoacetic acid
CID 54129549
potassium 2-(2-amino-1,3-thiazol-4-yl)-2-trityloxyiminoacetate
CID 139769615
sodium (2S,5R,6S)-6-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-oxocyclohexyl)oxyiminoacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88627195
ethyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(3-chlorocyclohexyl)oxyiminoacetate
CID 88627821

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate?
The IUPAC name of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate (CID 23711522) is sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate.
What is the SMILES notation for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate?
The canonical SMILES for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate is C=C1CCC(O/N=C(\C(=O)[O-])c2csc(N)n2)CC1.[Na+].
What is the InChIKey of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate?
The InChIKey is WVPYRBCUCZJZMD-AZJSCORLSA-M. The full InChI is InChI=1S/C12H15N3O3S.Na/c1-7-2-4-8(5-3-7)18-15-10(11(16)17)9-6-19-12(13)14-9;/h6,8H,1-5H2,(H2,13,14)(H,16,17);/q;+1/p-1/b15-10-;.
What are the key properties of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate?
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate has a molecular weight of 303.32 g/mol, XLogP of -2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylidenecyclohexyl)oxyiminoacetate is sourced from PubChem (CID 23711522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).