(6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H15BrN2O3S — CID 57103301

IUPAC(6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CBr)CS[C@H]2[C@H](N=C3CCCC3)C(=O)N12
InChIInChI=1S/C13H15BrN2O3S/c14-5-7-6-20-12-9(15-8-3-1-2-4-8)11(17)16(12)10(7)13(18)19/h9,12H,1-6H2,(H,18,19)/t9-,12+/m1/s1
InChIKeyVVUKMTCHLSYOSS-SKDRFNHKSA-N
MW359.25 g/mol
LogP2.02
Rot. Bonds3

About (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57103301) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57103301
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name(6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CBr)CS[C@H]2[C@H](N=C3CCCC3)C(=O)N12
InChIInChI=1S/C13H15BrN2O3S/c14-5-7-6-20-12-9(15-8-3-1-2-4-8)11(17)16(12)10(7)13(18)19/h9,12H,1-6H2,(H,18,19)/t9-,12+/m1/s1
InChIKeyVVUKMTCHLSYOSS-SKDRFNHKSA-N
XLogP2.02
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.02
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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Related Compounds

(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
CID 173354784
8-oxo-7-(propan-2-ylideneamino)-3-propyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174494144
(6R,7R)-7-amino-8-oxo-3-(2-oxoethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 163965200
(6S,7R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
CID 54124392
(6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
CID 173354791
(6S)-3-(bromomethyl)-7-[[2-(5-bromothiophen-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57130424
7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11069925
(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18607385
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S)-7-amino-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70390683
(6R,7R)-3-(acetyloxymethyl)-7-(dimethylaminomethylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22820417
(6R)-7-amino-3-[(4-hydroxyphenyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70423604

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57103301) is (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CBr)CS[C@H]2[C@H](N=C3CCCC3)C(=O)N12.
What is the InChIKey of (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is VVUKMTCHLSYOSS-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c14-5-7-6-20-12-9(15-8-3-1-2-4-8)11(17)16(12)10(7)13(18)19/h9,12H,1-6H2,(H,18,19)/t9-,12+/m1/s1.
What are the key properties of (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 359.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-(bromomethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57103301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).