methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H19ClFN3O6S — CID 70496024

IUPACmethyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(COC(C)=O)CS[C@H]2C(NC(=O)C(N)c3ccc(F)cc3Cl)C(=O)N12
InChIInChI=1S/C19H19ClFN3O6S/c1-8(25)30-6-9-7-31-18-14(17(27)24(18)15(9)19(28)29-2)23-16(26)13(22)11-4-3-10(21)5-12(11)20/h3-5,13-14,18H,6-7,22H2,1-2H3,(H,23,26)/t13?,14?,18-/m0/s1
InChIKeyKBTYREYHWLOKLS-JRSKDTKFSA-N
MW471.89 g/mol
LogP0.87
Rot. Bonds6

About methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70496024) has the molecular formula C19H19ClFN3O6S and a molecular weight of 471.89 g/mol. Its IUPAC name is methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70496024
Molecular FormulaC19H19ClFN3O6S
Molecular Weight471.89 g/mol
Exact Mass471.07
IUPAC Namemethyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(COC(C)=O)CS[C@H]2C(NC(=O)C(N)c3ccc(F)cc3Cl)C(=O)N12
InChIInChI=1S/C19H19ClFN3O6S/c1-8(25)30-6-9-7-31-18-14(17(27)24(18)15(9)19(28)29-2)23-16(26)13(22)11-4-3-10(21)5-12(11)20/h3-5,13-14,18H,6-7,22H2,1-2H3,(H,23,26)/t13?,14?,18-/m0/s1
InChIKeyKBTYREYHWLOKLS-JRSKDTKFSA-N
XLogP0.87
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70496024) is methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(COC(C)=O)CS[C@H]2C(NC(=O)C(N)c3ccc(F)cc3Cl)C(=O)N12.
What is the InChIKey of methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is KBTYREYHWLOKLS-JRSKDTKFSA-N. The full InChI is InChI=1S/C19H19ClFN3O6S/c1-8(25)30-6-9-7-31-18-14(17(27)24(18)15(9)19(28)29-2)23-16(26)13(22)11-4-3-10(21)5-12(11)20/h3-5,13-14,18H,6-7,22H2,1-2H3,(H,23,26)/t13?,14?,18-/m0/s1.
What are the key properties of methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 471.89 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-(acetyloxymethyl)-7-[[2-amino-2-(2-chloro-4-fluorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70496024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).