[(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

C18H24N2O5S — CID 57289837

IUPAC[(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCO[C@H]1C(=O)N2C(C(=O)NC=C3CCCCC3)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C18H24N2O5S/c1-11(21)25-9-13-10-26-18-15(24-2)17(23)20(18)14(13)16(22)19-8-12-6-4-3-5-7-12/h8,15,18H,3-7,9-10H2,1-2H3,(H,19,22)/t15-,18+/m0/s1
InChIKeyBTPXALFRSZUBEG-MAUKXSAKSA-N
MW380.47 g/mol
LogP1.70
Rot. Bonds5

About [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate

[(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (PubChem CID 57289837) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
PubChem CID57289837
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name[(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
SMILESCO[C@H]1C(=O)N2C(C(=O)NC=C3CCCCC3)=C(COC(C)=O)CS[C@H]12
InChIInChI=1S/C18H24N2O5S/c1-11(21)25-9-13-10-26-18-15(24-2)17(23)20(18)14(13)16(22)19-8-12-6-4-3-5-7-12/h8,15,18H,3-7,9-10H2,1-2H3,(H,19,22)/t15-,18+/m0/s1
InChIKeyBTPXALFRSZUBEG-MAUKXSAKSA-N
XLogP1.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate with MolForge

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Related Compounds

(6S,7S)-3-(acetyloxymethyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54383024
(7-amino-2-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl)methyl acetate
CID 22184286
(6S)-3-(acetyloxymethyl)-7-(cyclopentylideneamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
CID 173354784
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[2-(trifluoromethylsulfanyl)acetyl]oxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57250378
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22788554
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6S,7R)-3-(acetyloxymethyl)-7-(cyclohexanecarbonylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 51426355
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(6R)-3-(acetyloxymethyl)-8-oxo-7-(propan-2-ylideneamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrobromide
CID 173354791
acetyloxymethyl (6R,7R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 22797202
(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70484840

Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The IUPAC name of [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate (CID 57289837) is [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate.
What is the SMILES notation for [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The canonical SMILES for [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is CO[C@H]1C(=O)N2C(C(=O)NC=C3CCCCC3)=C(COC(C)=O)CS[C@H]12.
What is the InChIKey of [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
The InChIKey is BTPXALFRSZUBEG-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-11(21)25-9-13-10-26-18-15(24-2)17(23)20(18)14(13)16(22)19-8-12-6-4-3-5-7-12/h8,15,18H,3-7,9-10H2,1-2H3,(H,19,22)/t15-,18+/m0/s1.
What are the key properties of [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate?
[(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate has a molecular weight of 380.47 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-2-(cyclohexylidenemethylcarbamoyl)-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate is sourced from PubChem (CID 57289837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).