3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H18N4O7S — CID 45358172

IUPAC3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(/C(=O)NC1CC2SCC(COC(N)=O)=C(C(=O)O)N12)c1ccco1
InChIInChI=1S/C16H18N4O7S/c1-25-19-12(9-3-2-4-26-9)14(21)18-10-5-11-20(10)13(15(22)23)8(7-28-11)6-27-16(17)24/h2-4,10-11H,5-7H2,1H3,(H2,17,24)(H,18,21)(H,22,23)/b19-12+
InChIKeyUNJOWIMAAOLGSU-XDHOZWIPSA-N
MW410.41 g/mol
LogP0.28
Rot. Bonds7

About 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 45358172) has the molecular formula C16H18N4O7S and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID45358172
Molecular FormulaC16H18N4O7S
Molecular Weight410.41 g/mol
Exact Mass410.09
IUPAC Name3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(/C(=O)NC1CC2SCC(COC(N)=O)=C(C(=O)O)N12)c1ccco1
InChIInChI=1S/C16H18N4O7S/c1-25-19-12(9-3-2-4-26-9)14(21)18-10-5-11-20(10)13(15(22)23)8(7-28-11)6-27-16(17)24/h2-4,10-11H,5-7H2,1H3,(H2,17,24)(H,18,21)(H,22,23)/b19-12+
InChIKeyUNJOWIMAAOLGSU-XDHOZWIPSA-N
XLogP0.28
TPSA156.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 50.28
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'}

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Related Compounds

tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride
CID 173122694
benzoic acid;(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175586786
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethyl acetate
CID 174844310
sodium (6S,7R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131632591
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22791996
(6R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 139615230
(6R,7R)-3-(tert-butylcarbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54276326
1-acetyloxyethyl 3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 3379942
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800321
(6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172936002
(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425796
(6R,7R)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-methylsulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88763506

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 45358172) is 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)NC1CC2SCC(COC(N)=O)=C(C(=O)O)N12)c1ccco1.
What is the InChIKey of 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is UNJOWIMAAOLGSU-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H18N4O7S/c1-25-19-12(9-3-2-4-26-9)14(21)18-10-5-11-20(10)13(15(22)23)8(7-28-11)6-27-16(17)24/h2-4,10-11H,5-7H2,1H3,(H2,17,24)(H,18,21)(H,22,23)/b19-12+.
What are the key properties of 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 410.41 g/mol, XLogP of 0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 45358172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).