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

C8H9BrN2O3S — CID 22827995

IUPAC(6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
SMILESNC1(C(=O)O)C(=O)N2C=C(CBr)CS[C@H]21
InChIInChI=1S/C8H9BrN2O3S/c9-1-4-2-11-5(12)8(10,7(13)14)6(11)15-3-4/h2,6H,1,3,10H2,(H,13,14)/t6-,8?/m0/s1
InChIKeyQTYMSYCZBVWNIW-UUEFVBAFSA-N
MW293.14 g/mol
LogP-0.04
Rot. Bonds2

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

(6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (PubChem CID 22827995) has the molecular formula C8H9BrN2O3S and a molecular weight of 293.14 g/mol. Its IUPAC name is (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.

Molecular Properties

Compound Name(6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
PubChem CID22827995
Molecular FormulaC8H9BrN2O3S
Molecular Weight293.14 g/mol
Exact Mass291.95
IUPAC Name(6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
SMILESNC1(C(=O)O)C(=O)N2C=C(CBr)CS[C@H]21
InChIInChI=1S/C8H9BrN2O3S/c9-1-4-2-11-5(12)8(10,7(13)14)6(11)15-3-4/h2,6H,1,3,10H2,(H,13,14)/t6-,8?/m0/s1
InChIKeyQTYMSYCZBVWNIW-UUEFVBAFSA-N
XLogP-0.04
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.14
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
CID 89462053
(6S)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylate
CID 67450645
(6S,7S)-3-(bromomethyl)-7-(methoxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 57006659
[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 154409432
(6R)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70357820
(6R,7R)-7-amino-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one chloride
CID 159891990
(6R)-7-amino-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70636676
(6R,7R)-7-amino-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 154413257
(6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
CID 70450787
(6S)-7-amino-3-chloro-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628049
(6R)-3-(acetyloxymethyl)-7-amino-8-oxo-7-phenoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57272018
(6S,7R)-7-amino-3-(carboxymethyl)-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88752313

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The IUPAC name of (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (CID 22827995) is (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.
What is the SMILES notation for (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The canonical SMILES for (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is NC1(C(=O)O)C(=O)N2C=C(CBr)CS[C@H]21.
What is the InChIKey of (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The InChIKey is QTYMSYCZBVWNIW-UUEFVBAFSA-N. The full InChI is InChI=1S/C8H9BrN2O3S/c9-1-4-2-11-5(12)8(10,7(13)14)6(11)15-3-4/h2,6H,1,3,10H2,(H,13,14)/t6-,8?/m0/s1.
What are the key properties of (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
(6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid has a molecular weight of 293.14 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-amino-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is sourced from PubChem (CID 22827995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).