(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C10H9Cl3N2O4S — CID 139651766

IUPAC(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCl)CS[C@@H]2C(NC(=O)C(Cl)Cl)C(=O)N12
InChIInChI=1S/C10H9Cl3N2O4S/c11-1-3-2-20-9-4(14-7(16)6(12)13)8(17)15(9)5(3)10(18)19/h4,6,9H,1-2H2,(H,14,16)(H,18,19)/t4?,9-/m1/s1
InChIKeyWDKZPVPANYQZIU-KISVTORNSA-N
MW359.62 g/mol
LogP0.77
Rot. Bonds4

About (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 139651766) has the molecular formula C10H9Cl3N2O4S and a molecular weight of 359.62 g/mol. Its IUPAC name is (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID139651766
Molecular FormulaC10H9Cl3N2O4S
Molecular Weight359.62 g/mol
Exact Mass357.93
IUPAC Name(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(CCl)CS[C@@H]2C(NC(=O)C(Cl)Cl)C(=O)N12
InChIInChI=1S/C10H9Cl3N2O4S/c11-1-3-2-20-9-4(14-7(16)6(12)13)8(17)15(9)5(3)10(18)19/h4,6,9H,1-2H2,(H,14,16)(H,18,19)/t4?,9-/m1/s1
InChIKeyWDKZPVPANYQZIU-KISVTORNSA-N
XLogP0.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.62
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 69011205
(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54550323
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
(6S)-7-[(2,2-dichloroacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54572630
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6R)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398864
(6S)-3-(chloromethyl)-7-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398865
(6R)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70617977
3-(acetyloxymethyl)-7-[[2-[4-(chloromethyl)phenyl]-2-hydroxyacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154324523
benzhydryl (6R,7R)-7-acetamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69010787
(6R)-7-[[(2S)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70504347

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 139651766) is (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(CCl)CS[C@@H]2C(NC(=O)C(Cl)Cl)C(=O)N12.
What is the InChIKey of (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WDKZPVPANYQZIU-KISVTORNSA-N. The full InChI is InChI=1S/C10H9Cl3N2O4S/c11-1-3-2-20-9-4(14-7(16)6(12)13)8(17)15(9)5(3)10(18)19/h4,6,9H,1-2H2,(H,14,16)(H,18,19)/t4?,9-/m1/s1.
What are the key properties of (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 359.62 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(chloromethyl)-7-[(2,2-dichloroacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 139651766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).