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

C11H13ClN2O5S — CID 54096352

IUPAC(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCl)[C@@H]2SC1
InChIInChI=1S/C11H13ClN2O5S/c1-19-5-4-20-10-7(13-6(15)2-3-12)9(16)14(10)8(5)11(17)18/h7,10H,2-4H2,1H3,(H,13,15)(H,17,18)/t7-,10+/m1/s1
InChIKeyMXJSSYJOHSXDKZ-XCBNKYQSSA-N
MW320.75 g/mol
LogP-0.04
Rot. Bonds5

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

(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54096352) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54096352
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCl)[C@@H]2SC1
InChIInChI=1S/C11H13ClN2O5S/c1-19-5-4-20-10-7(13-6(15)2-3-12)9(16)14(10)8(5)11(17)18/h7,10H,2-4H2,1H3,(H,13,15)(H,17,18)/t7-,10+/m1/s1
InChIKeyMXJSSYJOHSXDKZ-XCBNKYQSSA-N
XLogP-0.04
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R)-7-[(2-chloroacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524975
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14180350
(6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56981612
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802333
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796542
(6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828903
7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878820
7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69011205
(6R)-7-[(2-cyanoacetyl)amino]-3-methylsulfonyloxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88835536
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54096352) is (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCl)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MXJSSYJOHSXDKZ-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c1-19-5-4-20-10-7(13-6(15)2-3-12)9(16)14(10)8(5)11(17)18/h7,10H,2-4H2,1H3,(H,13,15)(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 320.75 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54096352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).