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3-(Carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

HCID 2659
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Basic information

CAS
1089673-09-5
Standard SMILES
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1
InChIKey
JFPVXVDWJQMJEE-UHFFFAOYSA-N
Molecular formula
C16H16N4O8S
Average molar mass
424.4 g/mol
Monoisotopic mass
424.06888447

Names & identifiers

Preferred name
3-(Carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC
3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Names & synonyms

1089673-09-53-(carbamoyloxymethyl)-7-[[2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidSpectrum_001423Spectrum2_000706Spectrum3_001492Spectrum4_000156KBioGR_000632KBioSS_001903DivK1c_000159SPBio_000891SCHEMBL3861498KBio1_000159
Show more names
KBio2_001903KBio2_004471KBio2_007039KBio3_002603DTXSID00860681NINDS_000159(6S,7R)-3-((carbamoyloxy)methyl)-7-((Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid3-[(carbamoyloxy)methyl]-7-[2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Database identifiers

CAS
1089673-09-5
PubChem CID
2659
DTXSID
DTXSID00860681

Properties

Computed structural properties

XLogP
-0.2
Topological polar surface area
199 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
10
Rotatable bonds
8
Heavy atoms
29
Formal charge
0
Complexity
798

Related reactions

2 records
New reaction record
HRID 318230 reaction equation
HRID 318230As productAs reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 2122253 reaction equation
HRID 2122253As productAs reactantTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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