(4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H18N2O5S2 — CID 70609264

IUPAC(4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCSC/C=C1\SC2CC(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5S2/c1-2-8-26-9-7-14-17(19-15(21)10-16(19)27-14)18(22)25-11-12-3-5-13(6-4-12)20(23)24/h2-7,16-17H,1,8-11H2/b14-7-
InChIKeyIXYGHKZQRAZICC-AUWJEWJLSA-N
MW406.49 g/mol
LogP3.11
Rot. Bonds8

About (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70609264) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70609264
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name(4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCSC/C=C1\SC2CC(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O5S2/c1-2-8-26-9-7-14-17(19-15(21)10-16(19)27-14)18(22)25-11-12-3-5-13(6-4-12)20(23)24/h2-7,16-17H,1,8-11H2/b14-7-
InChIKeyIXYGHKZQRAZICC-AUWJEWJLSA-N
XLogP3.11
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (2S,3R,5S)-3-(acetylsulfanylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629549
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976
3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 11762172
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463
(5S)-3-[2-[4-[(4-nitrophenyl)methoxycarbonyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57243337
(4-nitrophenyl)methyl (2S,3R,5S)-3-methyl-4,4,7-trioxo-3-(thiocyanatomethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629525
(4-nitrophenyl)methyl 3-[(5-methoxycarbonyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23048126
dimethyl 1-[[(2S,3S,5R)-3-methyl-2-[(4-nitrophenyl)methoxycarbonyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl]triazole-4,5-dicarboxylate
CID 14769712
(4-nitrophenyl)methyl (2S,3S,5R)-3-[(5-methoxycarbonyl-4-methyltriazol-1-yl)methyl]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15616808

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70609264) is (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCSC/C=C1\SC2CC(=O)N2C1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is IXYGHKZQRAZICC-AUWJEWJLSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c1-2-8-26-9-7-14-17(19-15(21)10-16(19)27-14)18(22)25-11-12-3-5-13(6-4-12)20(23)24/h2-7,16-17H,1,8-11H2/b14-7-.
What are the key properties of (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 406.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70609264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).