(6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H19N3O8S2 — CID 91606624

IUPAC(6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(=O)/C(=N\OC)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12
InChIInChI=1S/C19H19N3O8S2/c1-3-10(23)12(21-29-2)15(24)20-13-16(25)22-14(18(26)27)9(7-31-17(13)22)8-32-19(28)11-5-4-6-30-11/h4-6,13,17H,3,7-8H2,1-2H3,(H,20,24)(H,26,27)/b21-12+/t13-,17-/m1/s1
InChIKeyYZESIECQUWYUJH-URRPQFMESA-N
MW481.51 g/mol
LogP0.87
Rot. Bonds9

About (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 91606624) has the molecular formula C19H19N3O8S2 and a molecular weight of 481.51 g/mol. Its IUPAC name is (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID91606624
Molecular FormulaC19H19N3O8S2
Molecular Weight481.51 g/mol
Exact Mass481.06
IUPAC Name(6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(=O)/C(=N\OC)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12
InChIInChI=1S/C19H19N3O8S2/c1-3-10(23)12(21-29-2)15(24)20-13-16(25)22-14(18(26)27)9(7-31-17(13)22)8-32-19(28)11-5-4-6-30-11/h4-6,13,17H,3,7-8H2,1-2H3,(H,20,24)(H,26,27)/b21-12+/t13-,17-/m1/s1
InChIKeyYZESIECQUWYUJH-URRPQFMESA-N
XLogP0.87
TPSA155.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 24868283
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54538266
(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]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172934858
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
(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
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-(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
potassium (6R,7R)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23697919
(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
(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
(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88807016
(6S)-3-(acetyloxymethyl)-7-[(4-bromo-2-methoxyimino-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91428875

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 91606624) is (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(=O)/C(=N\OC)C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12.
What is the InChIKey of (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YZESIECQUWYUJH-URRPQFMESA-N. The full InChI is InChI=1S/C19H19N3O8S2/c1-3-10(23)12(21-29-2)15(24)20-13-16(25)22-14(18(26)27)9(7-31-17(13)22)8-32-19(28)11-5-4-6-30-11/h4-6,13,17H,3,7-8H2,1-2H3,(H,20,24)(H,26,27)/b21-12+/t13-,17-/m1/s1.
What are the key properties of (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 481.51 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(furan-2-carbonylsulfanylmethyl)-7-[[(2E)-2-methoxyimino-3-oxopentanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 91606624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).