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

C10H10Cl2N2O4S — CID 69011205

IUPAC7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(CCl)NC1C(=O)N2C(C(=O)O)=C(CCl)CSC12
InChIInChI=1S/C10H10Cl2N2O4S/c11-1-4-3-19-9-6(13-5(15)2-12)8(16)14(9)7(4)10(17)18/h6,9H,1-3H2,(H,13,15)(H,17,18)
InChIKeyMRDKMUJHPGBQHJ-UHFFFAOYSA-N
MW325.17 g/mol
LogP0.20
Rot. Bonds4

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

7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69011205) has the molecular formula C10H10Cl2N2O4S and a molecular weight of 325.17 g/mol. Its IUPAC name is 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID69011205
Molecular FormulaC10H10Cl2N2O4S
Molecular Weight325.17 g/mol
Exact Mass323.97
IUPAC Name7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(CCl)NC1C(=O)N2C(C(=O)O)=C(CCl)CSC12
InChIInChI=1S/C10H10Cl2N2O4S/c11-1-4-3-19-9-6(13-5(15)2-12)8(16)14(9)7(4)10(17)18/h6,9H,1-3H2,(H,13,15)(H,17,18)
InChIKeyMRDKMUJHPGBQHJ-UHFFFAOYSA-N
XLogP0.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 50.20
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

(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(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
(6S,7R)-3-(chloromethyl)-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54550323
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
(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,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(6S)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 67743604
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
(6S)-3-(methoxymethyl)-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54189631
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6R)-3-methyl-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154418459
(6S)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90892050

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69011205) is 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CCl)NC1C(=O)N2C(C(=O)O)=C(CCl)CSC12.
What is the InChIKey of 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MRDKMUJHPGBQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2N2O4S/c11-1-4-3-19-9-6(13-5(15)2-12)8(16)14(9)7(4)10(17)18/h6,9H,1-3H2,(H,13,15)(H,17,18).
What are the key properties of 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 325.17 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloroacetyl)amino]-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69011205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).