3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate

C22H23BrCl2N2O5S2 — CID 88819805

IUPAC3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(C(=O)OCCBr)=CS[C@H]2C(NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12
InChIInChI=1S/C22H23BrCl2N2O5S2/c1-22(2,3)32-21(30)17-13(20(29)31-7-6-23)10-34-19-16(18(28)27(17)19)26-15(33)9-11-8-12(24)4-5-14(11)25/h4-5,8,10,16-17,19H,6-7,9H2,1-3H3,(H,26,33)/t16?,17?,19-/m0/s1
InChIKeyCCNMZYLTGVEMTI-TVPLGVNVSA-N
MW610.38 g/mol
LogP4.27
Rot. Bonds7

About 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate

3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate (PubChem CID 88819805) has the molecular formula C22H23BrCl2N2O5S2 and a molecular weight of 610.38 g/mol. Its IUPAC name is 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate
PubChem CID88819805
Molecular FormulaC22H23BrCl2N2O5S2
Molecular Weight610.38 g/mol
Exact Mass607.96
IUPAC Name3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C(C(=O)OCCBr)=CS[C@H]2C(NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12
InChIInChI=1S/C22H23BrCl2N2O5S2/c1-22(2,3)32-21(30)17-13(20(29)31-7-6-23)10-34-19-16(18(28)27(17)19)26-15(33)9-11-8-12(24)4-5-14(11)25/h4-5,8,10,16-17,19H,6-7,9H2,1-3H3,(H,26,33)/t16?,17?,19-/m0/s1
InChIKeyCCNMZYLTGVEMTI-TVPLGVNVSA-N
XLogP4.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloroethyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-3-(iodomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22798635
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800024
3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate
CID 54208974
3-O-(2-bromoethyl) 2-O-tert-butyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate
CID 70636135
(6R)-3-(2-bromopropoxycarbonyl)-4-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 150148553

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate?
The IUPAC name of 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate (CID 88819805) is 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate?
The canonical SMILES for 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate is CC(C)(C)OC(=O)C1C(C(=O)OCCBr)=CS[C@H]2C(NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12.
What is the InChIKey of 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate?
The InChIKey is CCNMZYLTGVEMTI-TVPLGVNVSA-N. The full InChI is InChI=1S/C22H23BrCl2N2O5S2/c1-22(2,3)32-21(30)17-13(20(29)31-7-6-23)10-34-19-16(18(28)27(17)19)26-15(33)9-11-8-12(24)4-5-14(11)25/h4-5,8,10,16-17,19H,6-7,9H2,1-3H3,(H,26,33)/t16?,17?,19-/m0/s1.
What are the key properties of 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate?
3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate has a molecular weight of 610.38 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-bromoethyl) 2-O-tert-butyl (6S)-7-[[2-(2,5-dichlorophenyl)ethanethioyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2,3-dicarboxylate is sourced from PubChem (CID 88819805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).