(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C19H21ClN2O6S — CID 22798930

IUPAC(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS[C@@H]2N(C(=O)C2(NC(=O)CCl)OC)C1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-11-10-29-18-19(27-3,21-14(23)8-20)17(25)22(18)15(11)16(24)28-9-12-4-6-13(26-2)7-5-12/h4-7,15,18H,1,8-10H2,2-3H3,(H,21,23)/t15?,18-,19?/m0/s1
InChIKeyKXYLJQIJGRHGIA-OBONGRFPSA-N
MW440.91 g/mol
LogP1.28
Rot. Bonds7

About (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 22798930) has the molecular formula C19H21ClN2O6S and a molecular weight of 440.91 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID22798930
Molecular FormulaC19H21ClN2O6S
Molecular Weight440.91 g/mol
Exact Mass440.08
IUPAC Name(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS[C@@H]2N(C(=O)C2(NC(=O)CCl)OC)C1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C19H21ClN2O6S/c1-11-10-29-18-19(27-3,21-14(23)8-20)17(25)22(18)15(11)16(24)28-9-12-4-6-13(26-2)7-5-12/h4-7,15,18H,1,8-10H2,2-3H3,(H,21,23)/t15?,18-,19?/m0/s1
InChIKeyKXYLJQIJGRHGIA-OBONGRFPSA-N
XLogP1.28
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

(6R)-7-methoxy-7-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70636841
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 10671346
(6R)-7-acetamido-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70636405
(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
CID 22790809
(6R)-7-methoxy-3-methylidene-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 70637460
(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 87970031
(4-methoxyphenyl)methyl (6S)-7-acetamido-3-(chloromethyl)-8-oxo-7-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70388444
(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23255727
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(4-methoxyphenyl)methyl 7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14554270
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
3-(acetyloxymethyl)-7-methoxy-7-[[2-[(4-methoxyphenyl)methoxycarbonylamino]-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22757813

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 22798930) is (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS[C@@H]2N(C(=O)C2(NC(=O)CCl)OC)C1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is KXYLJQIJGRHGIA-OBONGRFPSA-N. The full InChI is InChI=1S/C19H21ClN2O6S/c1-11-10-29-18-19(27-3,21-14(23)8-20)17(25)22(18)15(11)16(24)28-9-12-4-6-13(26-2)7-5-12/h4-7,15,18H,1,8-10H2,2-3H3,(H,21,23)/t15?,18-,19?/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 440.91 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 22798930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).