(4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H18N4O4S — CID 158296057

IUPAC(4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)S[C@@H]3C(=Cc4cn(C)nn4)C(=O)N23)cc1
InChIInChI=1S/C19H18N4O4S/c1-11-16(19(25)27-10-12-4-6-14(26-3)7-5-12)23-17(24)15(18(23)28-11)8-13-9-22(2)21-20-13/h4-9,18H,10H2,1-3H3/t18-/m1/s1
InChIKeyGLXODPCVEHGXOO-GOSISDBHSA-N
MW398.44 g/mol
LogP2.10
Rot. Bonds5

About (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 158296057) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID158296057
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name(4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)S[C@@H]3C(=Cc4cn(C)nn4)C(=O)N23)cc1
InChIInChI=1S/C19H18N4O4S/c1-11-16(19(25)27-10-12-4-6-14(26-3)7-5-12)23-17(24)15(18(23)28-11)8-13-9-22(2)21-20-13/h4-9,18H,10H2,1-3H3/t18-/m1/s1
InChIKeyGLXODPCVEHGXOO-GOSISDBHSA-N
XLogP2.10
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (5R)-6-[acetyloxy-(1-methyltriazol-4-yl)methyl]-6-chloro-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67697449
(4-methoxyphenyl)methyl (6R,7R)-7-amino-8-oxo-3-prop-1-enyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 139661796
(4-methoxyphenyl)methyl (6R)-3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70632917
(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-methoxyphenyl)methyl (6S,7S)-7-amino-3-(furan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57187443
(4-methoxyphenyl)methyl (6R,7R)-7-amino-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15018330
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
(4-nitrophenyl)methyl (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70511154
(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13175911
(6-methoxynaphthalen-2-yl)methyl 6-methylpyrimidine-4-carboxylate
CID 146084300
(4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70191637
(4-methoxyphenyl)methyl 7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
CID 139805388

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 158296057) is (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C)S[C@@H]3C(=Cc4cn(C)nn4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GLXODPCVEHGXOO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-11-16(19(25)27-10-12-4-6-14(26-3)7-5-12)23-17(24)15(18(23)28-11)8-13-9-22(2)21-20-13/h4-9,18H,10H2,1-3H3/t18-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (5R)-3-methyl-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 158296057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).