2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C10H11Cl3N2O2S2 — CID 88817107

IUPAC2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=S)[C@@H](N)C2SC1
InChIInChI=1S/C10H11Cl3N2O2S2/c1-4-2-19-8-5(14)7(18)15(8)6(4)9(16)17-3-10(11,12)13/h5,8H,2-3,14H2,1H3/t5-,8?/m1/s1
InChIKeyUFFPCUPOWLMQMA-RUQIKYNFSA-N
MW361.70 g/mol
LogP2.22
Rot. Bonds2

About 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88817107) has the molecular formula C10H11Cl3N2O2S2 and a molecular weight of 361.70 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID88817107
Molecular FormulaC10H11Cl3N2O2S2
Molecular Weight361.70 g/mol
Exact Mass359.93
IUPAC Name2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=S)[C@@H](N)C2SC1
InChIInChI=1S/C10H11Cl3N2O2S2/c1-4-2-19-8-5(14)7(18)15(8)6(4)9(16)17-3-10(11,12)13/h5,8H,2-3,14H2,1H3/t5-,8?/m1/s1
InChIKeyUFFPCUPOWLMQMA-RUQIKYNFSA-N
XLogP2.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.70
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,7R)-7-amino-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70615285
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
2,2,2-trichloroethyl (6S)-7-acetamido-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70513608
trimethylsilyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10891470
2,2,2-trichloroethyl (6R)-3-methyl-8-oxo-7-[(3-oxo-2-phenyl-3-phenylmethoxypropanoyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 150439226
2,2,2-trichloroethyl (6R)-3-methyl-7-[[2-[2-(2-methylbutan-2-yloxycarbonyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70361194
(6R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 70594673
sodium (6S,7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23721082
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
2,2,2-trichloroethyl (6S)-7-formamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54003467
prop-2-ynyl (6R,7R)-3-methyl-8-oxo-7-(prop-2-ynoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90148319

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88817107) is 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCC(Cl)(Cl)Cl)N2C(=S)[C@@H](N)C2SC1.
What is the InChIKey of 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UFFPCUPOWLMQMA-RUQIKYNFSA-N. The full InChI is InChI=1S/C10H11Cl3N2O2S2/c1-4-2-19-8-5(14)7(18)15(8)6(4)9(16)17-3-10(11,12)13/h5,8H,2-3,14H2,1H3/t5-,8?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 361.70 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (7S)-7-amino-3-methyl-8-sulfanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88817107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).