(6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H10Cl4N2O5S — CID 150625185

IUPAC(6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(CCl)NC1C(=O)N2C(C(=O)O)=C(O)C(CC(Cl)(Cl)Cl)S[C@H]12
InChIInChI=1S/C11H10Cl4N2O5S/c12-2-4(18)16-5-8(20)17-6(10(21)22)7(19)3(23-9(5)17)1-11(13,14)15/h3,5,9,19H,1-2H2,(H,16,18)(H,21,22)/t3?,5?,9-/m1/s1
InChIKeyIWSSZPBKNSPZDV-IQZBBUEXSA-N
MW424.09 g/mol
LogP1.61
Rot. Bonds4

About (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 150625185) has the molecular formula C11H10Cl4N2O5S and a molecular weight of 424.09 g/mol. Its IUPAC name is (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID150625185
Molecular FormulaC11H10Cl4N2O5S
Molecular Weight424.09 g/mol
Exact Mass421.91
IUPAC Name(6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(CCl)NC1C(=O)N2C(C(=O)O)=C(O)C(CC(Cl)(Cl)Cl)S[C@H]12
InChIInChI=1S/C11H10Cl4N2O5S/c12-2-4(18)16-5-8(20)17-6(10(21)22)7(19)3(23-9(5)17)1-11(13,14)15/h3,5,9,19H,1-2H2,(H,16,18)(H,21,22)/t3?,5?,9-/m1/s1
InChIKeyIWSSZPBKNSPZDV-IQZBBUEXSA-N
XLogP1.61
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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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
(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
(6S,8R,9R)-4,5-dimethyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 57230372
tert-butyl (4Z,6R)-7-[(2-chloroacetyl)amino]-4-(chloromethylidene)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70542393
(6S)-4-[2-methoxycarbonyl-3-oxo-3-(2,2,2-trichloroethoxy)propyl]-3-methyl-8-oxo-7-(5-phenoxypentanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18595329
2,2,2-trichloroethyl (6S)-3-(acetyloxymethyl)-4-(2-methoxycarbonyl-3-oxobutyl)-8-oxo-7-[[2-(2,2,2-trichloroethoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18595322
(7R)-3-acetyl-7-(4-carboxybutanoylamino)-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 174427970
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54096352
(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
2,2,2-trichloroethyl (4R,6R,7R)-4-(3-diazo-2-oxopropyl)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 135778761
(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 (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 150625185) is (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CCl)NC1C(=O)N2C(C(=O)O)=C(O)C(CC(Cl)(Cl)Cl)S[C@H]12.
What is the InChIKey of (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is IWSSZPBKNSPZDV-IQZBBUEXSA-N. The full InChI is InChI=1S/C11H10Cl4N2O5S/c12-2-4(18)16-5-8(20)17-6(10(21)22)7(19)3(23-9(5)17)1-11(13,14)15/h3,5,9,19H,1-2H2,(H,16,18)(H,21,22)/t3?,5?,9-/m1/s1.
What are the key properties of (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 424.09 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[(2-chloroacetyl)amino]-3-hydroxy-8-oxo-4-(2,2,2-trichloroethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 150625185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).