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

C13H15Br2ClN2O3S — CID 173395312

IUPAC(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-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(N=C1CCCC1)[C@H](Cl)Br
InChIInChI=1S/C13H14BrClN2O3S.BrH/c14-10(15)13(16-7-3-1-2-4-7)11(20)17-8(9(18)19)5-6-21-12(13)17;/h5,10,12H,1-4,6H2,(H,18,19);1H/t10-,12-,13+;/m0./s1
InChIKeyQRFTXBRQUSMTSW-MXDHMJAMSA-N
MW474.60 g/mol
LogP3.16
Rot. Bonds3

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

(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide (PubChem CID 173395312) has the molecular formula C13H15Br2ClN2O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
PubChem CID173395312
Molecular FormulaC13H15Br2ClN2O3S
Molecular Weight474.60 g/mol
Exact Mass471.89
IUPAC Name(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-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(N=C1CCCC1)[C@H](Cl)Br
InChIInChI=1S/C13H14BrClN2O3S.BrH/c14-10(15)13(16-7-3-1-2-4-7)11(20)17-8(9(18)19)5-6-21-12(13)17;/h5,10,12H,1-4,6H2,(H,18,19);1H/t10-,12-,13+;/m0./s1
InChIKeyQRFTXBRQUSMTSW-MXDHMJAMSA-N
XLogP3.16
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.16
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-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The IUPAC name of (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide (CID 173395312) is (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-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-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The canonical SMILES for (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-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(N=C1CCCC1)[C@H](Cl)Br.
What is the InChIKey of (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
The InChIKey is QRFTXBRQUSMTSW-MXDHMJAMSA-N. The full InChI is InChI=1S/C13H14BrClN2O3S.BrH/c14-10(15)13(16-7-3-1-2-4-7)11(20)17-8(9(18)19)5-6-21-12(13)17;/h5,10,12H,1-4,6H2,(H,18,19);1H/t10-,12-,13+;/m0./s1.
What are the key properties of (6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide?
(6S,7R)-7-[(R)-bromo(chloro)methyl]-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide has a molecular weight of 474.60 g/mol, XLogP of 3.16, 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-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide is sourced from PubChem (CID 173395312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).