sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate

C19H16FN6NaO7S2 — CID 136674718

IUPACsodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate
SMILESNc1nc(C(=N/O)/C([O-])=N/C2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(OCCF)no4)CSC23)cs1.[Na+]
InChIInChI=1S/C19H17FN6O7S2.Na/c20-3-4-32-11-5-9(33-25-11)2-1-8-6-34-17-13(16(28)26(17)14(8)18(29)30)23-15(27)12(24-31)10-7-35-19(21)22-10;/h1-2,5,7,13,17,31H,3-4,6H2,(H2,21,22)(H,23,27)(H,29,30);/q;+1/p-1/b2-1+,24-12-;
InChIKeyLKGIIJXTOJKPFO-QBERBUHTSA-M
MW546.49 g/mol
LogP-2.66
Rot. Bonds9

About sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate

sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate (PubChem CID 136674718) has the molecular formula C19H16FN6NaO7S2 and a molecular weight of 546.49 g/mol. Its IUPAC name is sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate.

Molecular Properties

Compound Namesodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate
PubChem CID136674718
Molecular FormulaC19H16FN6NaO7S2
Molecular Weight546.49 g/mol
Exact Mass546.04
IUPAC Namesodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate
SMILESNc1nc(C(=N/O)/C([O-])=N/C2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(OCCF)no4)CSC23)cs1.[Na+]
InChIInChI=1S/C19H17FN6O7S2.Na/c20-3-4-32-11-5-9(33-25-11)2-1-8-6-34-17-13(16(28)26(17)14(8)18(29)30)23-15(27)12(24-31)10-7-35-19(21)22-10;/h1-2,5,7,13,17,31H,3-4,6H2,(H2,21,22)(H,23,27)(H,29,30);/q;+1/p-1/b2-1+,24-12-;
InChIKeyLKGIIJXTOJKPFO-QBERBUHTSA-M
XLogP-2.66
TPSA199.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 5-2.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate with MolForge

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Related Compounds

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23679297
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[3-[(E)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate
CID 100922976
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-cyclopentyloxyiminoethanimidate
CID 100922980
sodium (2E)-2-(2-amino-1,3-thiazol-4-yl)-N-[(6R,7R)-2-carboxy-3-(2-methoxyethylsulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate
CID 136864692
sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-(3-chloro-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23679035
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-2-[3-(3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135490488
2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11801818
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-4-carbamoyloxybut-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139643820
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-3-[(E)-2-[3-(2,5-dichloro-3,4-dihydroxyphenyl)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135506951
sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-3-[(Z)-2-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23679109
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-3-carbamoyloxyprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 136871975
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-3-carbamoyloxyprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 136871991

Frequently Asked Questions

What is the IUPAC name of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate?
The IUPAC name of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate (CID 136674718) is sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate.
What is the SMILES notation for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate?
The canonical SMILES for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate is Nc1nc(C(=N/O)/C([O-])=N/C2C(=O)N3C(C(=O)O)=C(/C=C/c4cc(OCCF)no4)CSC23)cs1.[Na+].
What is the InChIKey of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate?
The InChIKey is LKGIIJXTOJKPFO-QBERBUHTSA-M. The full InChI is InChI=1S/C19H17FN6O7S2.Na/c20-3-4-32-11-5-9(33-25-11)2-1-8-6-34-17-13(16(28)26(17)14(8)18(29)30)23-15(27)12(24-31)10-7-35-19(21)22-10;/h1-2,5,7,13,17,31H,3-4,6H2,(H2,21,22)(H,23,27)(H,29,30);/q;+1/p-1/b2-1+,24-12-;.
What are the key properties of sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate?
sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate has a molecular weight of 546.49 g/mol, XLogP of -2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2Z)-2-(2-amino-1,3-thiazol-4-yl)-N-[2-carboxy-3-[(E)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-hydroxyiminoethanimidate is sourced from PubChem (CID 136674718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).