(6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C14H13N3O5S2 — CID 173424413

IUPAC(6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC1(C(=O)O)CS[C@@H]2C(=NSc3ccc([N+](=O)[O-])cc3)C(=O)N2C1
InChIInChI=1S/C14H13N3O5S2/c1-14(13(19)20)6-16-11(18)10(12(16)23-7-14)15-24-9-4-2-8(3-5-9)17(21)22/h2-5,12H,6-7H2,1H3,(H,19,20)/t12-,14?/m1/s1
InChIKeyACZCMZJHMGYVOE-PUODRLBUSA-N
MW367.41 g/mol
LogP2.05
Rot. Bonds4

About (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173424413) has the molecular formula C14H13N3O5S2 and a molecular weight of 367.41 g/mol. Its IUPAC name is (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID173424413
Molecular FormulaC14H13N3O5S2
Molecular Weight367.41 g/mol
Exact Mass367.03
IUPAC Name(6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC1(C(=O)O)CS[C@@H]2C(=NSc3ccc([N+](=O)[O-])cc3)C(=O)N2C1
InChIInChI=1S/C14H13N3O5S2/c1-14(13(19)20)6-16-11(18)10(12(16)23-7-14)15-24-9-4-2-8(3-5-9)17(21)22/h2-5,12H,6-7H2,1H3,(H,19,20)/t12-,14?/m1/s1
InChIKeyACZCMZJHMGYVOE-PUODRLBUSA-N
XLogP2.05
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173424413) is (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC1(C(=O)O)CS[C@@H]2C(=NSc3ccc([N+](=O)[O-])cc3)C(=O)N2C1.
What is the InChIKey of (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is ACZCMZJHMGYVOE-PUODRLBUSA-N. The full InChI is InChI=1S/C14H13N3O5S2/c1-14(13(19)20)6-16-11(18)10(12(16)23-7-14)15-24-9-4-2-8(3-5-9)17(21)22/h2-5,12H,6-7H2,1H3,(H,19,20)/t12-,14?/m1/s1.
What are the key properties of (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-methyl-7-(4-nitrophenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173424413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).