(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

C15H19BrCl2N2O3S — CID 173344836

IUPAC(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCS[C@@H]2N1C(=O)[C@]2(N=C1CCCCCC1)[C@H](Cl)Br
InChIInChI=1S/C15H18BrClN2O3S.ClH/c16-12(17)15(18-9-5-3-1-2-4-6-9)13(22)19-10(11(20)21)7-8-23-14(15)19;/h7,12,14H,1-6,8H2,(H,20,21);1H/t12-,14-,15+;/m0./s1
InChIKeyMQXKHRKRPIEXIC-UHKSIHKTSA-N
MW458.21 g/mol
LogP3.79
Rot. Bonds3

About (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride

(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (PubChem CID 173344836) has the molecular formula C15H19BrCl2N2O3S and a molecular weight of 458.21 g/mol. Its IUPAC name is (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
PubChem CID173344836
Molecular FormulaC15H19BrCl2N2O3S
Molecular Weight458.21 g/mol
Exact Mass455.97
IUPAC Name(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCS[C@@H]2N1C(=O)[C@]2(N=C1CCCCCC1)[C@H](Cl)Br
InChIInChI=1S/C15H18BrClN2O3S.ClH/c16-12(17)15(18-9-5-3-1-2-4-6-9)13(22)19-10(11(20)21)7-8-23-14(15)19;/h7,12,14H,1-6,8H2,(H,20,21);1H/t12-,14-,15+;/m0./s1
InChIKeyMQXKHRKRPIEXIC-UHKSIHKTSA-N
XLogP3.79
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.21
LogP ≤ 53.79
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-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The IUPAC name of (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride (CID 173344836) is (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The canonical SMILES for (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CCS[C@@H]2N1C(=O)[C@]2(N=C1CCCCCC1)[C@H](Cl)Br.
What is the InChIKey of (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
The InChIKey is MQXKHRKRPIEXIC-UHKSIHKTSA-N. The full InChI is InChI=1S/C15H18BrClN2O3S.ClH/c16-12(17)15(18-9-5-3-1-2-4-6-9)13(22)19-10(11(20)21)7-8-23-14(15)19;/h7,12,14H,1-6,8H2,(H,20,21);1H/t12-,14-,15+;/m0./s1.
What are the key properties of (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride?
(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride has a molecular weight of 458.21 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cycloheptylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 173344836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).