(6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide

C14H18Br2N2O3S — CID 173395288

IUPAC(6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1=CCS[C@@H]2N1C(=O)[C@@]2(CBr)N=C1CCCCC1
InChIInChI=1S/C14H17BrN2O3S.BrH/c15-8-14(16-9-4-2-1-3-5-9)12(20)17-10(11(18)19)6-7-21-13(14)17;/h6,13H,1-5,7-8H2,(H,18,19);1H/t13-,14+;/m0./s1
InChIKeyDEGKAGQAGDPSLJ-LMRHVHIWSA-N
MW454.18 g/mol
LogP2.99
Rot. Bonds3

About (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide

(6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide (PubChem CID 173395288) has the molecular formula C14H18Br2N2O3S and a molecular weight of 454.18 g/mol. Its IUPAC name is (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name(6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
PubChem CID173395288
Molecular FormulaC14H18Br2N2O3S
Molecular Weight454.18 g/mol
Exact Mass451.94
IUPAC Name(6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
SMILESBr.O=C(O)C1=CCS[C@@H]2N1C(=O)[C@@]2(CBr)N=C1CCCCC1
InChIInChI=1S/C14H17BrN2O3S.BrH/c15-8-14(16-9-4-2-1-3-5-9)12(20)17-10(11(18)19)6-7-21-13(14)17;/h6,13H,1-5,7-8H2,(H,18,19);1H/t13-,14+;/m0./s1
InChIKeyDEGKAGQAGDPSLJ-LMRHVHIWSA-N
XLogP2.99
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The IUPAC name of (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide (CID 173395288) is (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide.
What is the SMILES notation for (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The canonical SMILES for (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide is Br.O=C(O)C1=CCS[C@@H]2N1C(=O)[C@@]2(CBr)N=C1CCCCC1.
What is the InChIKey of (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The InChIKey is DEGKAGQAGDPSLJ-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H17BrN2O3S.BrH/c15-8-14(16-9-4-2-1-3-5-9)12(20)17-10(11(18)19)6-7-21-13(14)17;/h6,13H,1-5,7-8H2,(H,18,19);1H/t13-,14+;/m0./s1.
What are the key properties of (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
(6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide has a molecular weight of 454.18 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-(bromomethyl)-7-(cyclohexylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide is sourced from PubChem (CID 173395288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).