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

C18H14Cl5IN2O3S2 — CID 22798635

IUPAC2,2,2-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
SMILESO=C(OCC(Cl)(Cl)Cl)C1C(CI)=CS[C@H]2C(NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12
InChIInChI=1S/C18H14Cl5IN2O3S2/c19-10-1-2-11(20)8(3-10)4-12(30)25-13-15(27)26-14(9(5-24)6-31-16(13)26)17(28)29-7-18(21,22)23/h1-3,6,13-14,16H,4-5,7H2,(H,25,30)/t13?,14?,16-/m0/s1
InChIKeyBUFLZEZUNMTBHG-XUJLQICISA-N
MW674.62 g/mol
LogP5.34
Rot. Bonds6

About 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

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 (PubChem CID 22798635) has the molecular formula C18H14Cl5IN2O3S2 and a molecular weight of 674.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-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
PubChem CID22798635
Molecular FormulaC18H14Cl5IN2O3S2
Molecular Weight674.62 g/mol
Exact Mass671.79
IUPAC Name2,2,2-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
SMILESO=C(OCC(Cl)(Cl)Cl)C1C(CI)=CS[C@H]2C(NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12
InChIInChI=1S/C18H14Cl5IN2O3S2/c19-10-1-2-11(20)8(3-10)4-12(30)25-13-15(27)26-14(9(5-24)6-31-16(13)26)17(28)29-7-18(21,22)23/h1-3,6,13-14,16H,4-5,7H2,(H,25,30)/t13?,14?,16-/m0/s1
InChIKeyBUFLZEZUNMTBHG-XUJLQICISA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(OCC(Cl)(Cl)Cl)C1C(CI)=CS[C@H]2C(NC(=S)Cc3cc(Cl)ccc3Cl)C(=O)N12.
What is the InChIKey of 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?
The InChIKey is BUFLZEZUNMTBHG-XUJLQICISA-N. The full InChI is InChI=1S/C18H14Cl5IN2O3S2/c19-10-1-2-11(20)8(3-10)4-12(30)25-13-15(27)26-14(9(5-24)6-31-16(13)26)17(28)29-7-18(21,22)23/h1-3,6,13-14,16H,4-5,7H2,(H,25,30)/t13?,14?,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 674.62 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22798635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).