(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H10F3N5O5S2 — CID 54279474

IUPAC(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nc(C(=NOC(F)(F)F)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1
InChIInChI=1S/C13H10F3N5O5S2/c14-13(15,16)26-20-6(4-3-28-12(17)18-4)8(22)19-7-9(23)21-5(11(24)25)1-2-27-10(7)21/h1,3,7,10H,2H2,(H2,17,18)(H,19,22)(H,24,25)/t7?,10-/m0/s1
InChIKeyRPTXRTWSEDJMML-MHPPCMCBSA-N
MW437.38 g/mol
LogP0.33
Rot. Bonds5

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54279474) has the molecular formula C13H10F3N5O5S2 and a molecular weight of 437.38 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54279474
Molecular FormulaC13H10F3N5O5S2
Molecular Weight437.38 g/mol
Exact Mass437.01
IUPAC Name(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNc1nc(C(=NOC(F)(F)F)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1
InChIInChI=1S/C13H10F3N5O5S2/c14-13(15,16)26-20-6(4-3-28-12(17)18-4)8(22)19-7-9(23)21-5(11(24)25)1-2-27-10(7)21/h1,3,7,10H,2H2,(H2,17,18)(H,19,22)(H,24,25)/t7?,10-/m0/s1
InChIKeyRPTXRTWSEDJMML-MHPPCMCBSA-N
XLogP0.33
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88650775
(6S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88626265
(6R,7R)-7-[[(2Z)-2-[2-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172934879
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712321
(6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712327
(6S)-7-[[2-(3-aminopropoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54118767
(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
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712466
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(4-fluorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13108142
(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
sodium (6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23706127

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54279474) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NOC(F)(F)F)C(=O)NC2C(=O)N3C(C(=O)O)=CCS[C@@H]23)cs1.
What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RPTXRTWSEDJMML-MHPPCMCBSA-N. The full InChI is InChI=1S/C13H10F3N5O5S2/c14-13(15,16)26-20-6(4-3-28-12(17)18-4)8(22)19-7-9(23)21-5(11(24)25)1-2-27-10(7)21/h1,3,7,10H,2H2,(H2,17,18)(H,19,22)(H,24,25)/t7?,10-/m0/s1.
What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 437.38 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(trifluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54279474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).