2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid

C11H13N3O3S — CID 54291324

IUPAC2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid
SMILESNc1nc(C(=NOC2C=CCCC2)C(=O)O)cs1
InChIInChI=1S/C11H13N3O3S/c12-11-13-8(6-18-11)9(10(15)16)14-17-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,12,13)(H,15,16)
InChIKeyRXSDJTDCCNTKTQ-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.64
Rot. Bonds4

About 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid

2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid (PubChem CID 54291324) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid
PubChem CID54291324
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid
SMILESNc1nc(C(=NOC2C=CCCC2)C(=O)O)cs1
InChIInChI=1S/C11H13N3O3S/c12-11-13-8(6-18-11)9(10(15)16)14-17-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,12,13)(H,15,16)
InChIKeyRXSDJTDCCNTKTQ-UHFFFAOYSA-N
XLogP1.64
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(4-methylcyclohexyl)oxyiminoacetic acid
CID 21248809
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
CID 86742865
2-(2-amino-1,3-thiazol-4-yl)-2-[(1R,2R)-2-methoxycyclohexyl]oxyiminoacetic acid
CID 54362828
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54077623
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702227
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702013
2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoethanethioic S-acid
CID 54129320
2-(2-amino-1,3-thiazol-4-yl)-2-(4-tert-butylcyclohexyl)oxyiminoacetic acid
CID 54129549
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(3S)-2-oxopyrrolidin-3-yl]oxyiminoacetic acid
CID 86742631
(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
ethyl (2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetate
CID 21248947

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid (CID 54291324) is 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid is Nc1nc(C(=NOC2C=CCCC2)C(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid?
The InChIKey is RXSDJTDCCNTKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c12-11-13-8(6-18-11)9(10(15)16)14-17-7-4-2-1-3-5-7/h2,4,6-7H,1,3,5H2,(H2,12,13)(H,15,16).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid?
2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid has a molecular weight of 267.31 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetic acid is sourced from PubChem (CID 54291324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).