(6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H11N3O7S — CID 88821635

IUPAC(6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=CNC1C(=O)N2C(C(=O)O)=C(C=Cc3ccc([N+](=O)[O-])o3)CS[C@@H]12
InChIInChI=1S/C14H11N3O7S/c18-6-15-10-12(19)16-11(14(20)21)7(5-25-13(10)16)1-2-8-3-4-9(24-8)17(22)23/h1-4,6,10,13H,5H2,(H,15,18)(H,20,21)/t10?,13-/m0/s1
InChIKeyIZJFVWFJQKBKHT-HQVZTVAUSA-N
MW365.32 g/mol
LogP0.57
Rot. Bonds6

About (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88821635) has the molecular formula C14H11N3O7S and a molecular weight of 365.32 g/mol. Its IUPAC name is (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID88821635
Molecular FormulaC14H11N3O7S
Molecular Weight365.32 g/mol
Exact Mass365.03
IUPAC Name(6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=CNC1C(=O)N2C(C(=O)O)=C(C=Cc3ccc([N+](=O)[O-])o3)CS[C@@H]12
InChIInChI=1S/C14H11N3O7S/c18-6-15-10-12(19)16-11(14(20)21)7(5-25-13(10)16)1-2-8-3-4-9(24-8)17(22)23/h1-4,6,10,13H,5H2,(H,15,18)(H,20,21)/t10?,13-/m0/s1
InChIKeyIZJFVWFJQKBKHT-HQVZTVAUSA-N
XLogP0.57
TPSA142.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-formamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88815718
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88598759
sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173386789
sodium (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88598907
(6R)-7-formamido-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88734735
(6R,7R)-3-ethenyl-7-[[2-(4-nitrophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70616245
(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625710
(6S,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70447050
(6R,7R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 156619438
(6S)-3-(2-carboxyethenyl)-7-[(2-methyl-2-phenylpropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54359548
(6R,7R)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(E)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate
CID 87750847
(6S)-3-formyl-7-[[2-(4-hydroxyanilino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18598151

Frequently Asked Questions

What is the IUPAC name of (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88821635) is (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=CNC1C(=O)N2C(C(=O)O)=C(C=Cc3ccc([N+](=O)[O-])o3)CS[C@@H]12.
What is the InChIKey of (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IZJFVWFJQKBKHT-HQVZTVAUSA-N. The full InChI is InChI=1S/C14H11N3O7S/c18-6-15-10-12(19)16-11(14(20)21)7(5-25-13(10)16)1-2-8-3-4-9(24-8)17(22)23/h1-4,6,10,13H,5H2,(H,15,18)(H,20,21)/t10?,13-/m0/s1.
What are the key properties of (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 365.32 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-formamido-3-[2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88821635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).