(5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H16N2O7S2 — CID 56613450

IUPAC(5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC=C1C(=O)N2C(C(=O)O)=C(SCCC(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@@H]12
InChIInChI=1S/C18H16N2O7S2/c1-2-12-15(22)19-14(17(23)24)18(29-16(12)19)28-8-7-13(21)27-9-10-3-5-11(6-4-10)20(25)26/h2-6,16H,7-9H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyANUCSQZVHDJATQ-INIZCTEOSA-N
MW436.47 g/mol
LogP2.88
Rot. Bonds8

About (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 56613450) has the molecular formula C18H16N2O7S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID56613450
Molecular FormulaC18H16N2O7S2
Molecular Weight436.47 g/mol
Exact Mass436.04
IUPAC Name(5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC=C1C(=O)N2C(C(=O)O)=C(SCCC(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@@H]12
InChIInChI=1S/C18H16N2O7S2/c1-2-12-15(22)19-14(17(23)24)18(29-16(12)19)28-8-7-13(21)27-9-10-3-5-11(6-4-10)20(25)26/h2-6,16H,7-9H2,1H3,(H,23,24)/t16-/m0/s1
InChIKeyANUCSQZVHDJATQ-INIZCTEOSA-N
XLogP2.88
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (5R)-3-ethylsulfanyl-6-(furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70511154
(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 (5R)-3-(3-amino-3-oxopropyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433217
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
(4-nitrophenyl)methyl 3-[2-[(1-bromo-2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70589418
ethyl 4-[3-(4-nitrophenyl)sulfanylpropanoyloxymethyl]benzoate
CID 2948872
(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(6S,7S)-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-3-propylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56617951
(4-nitrophenyl)methyl (5S)-6-benzylidene-3-ethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 54134690
azetidine-2,3,4-trione;(4-nitrophenyl)methyl butanoate
CID 67941238
(4-nitrophenyl)methyl (5R)-7-oxo-3-(3,3,3-trifluoro-2-oxopropyl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70433768

Frequently Asked Questions

What is the IUPAC name of (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 56613450) is (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC=C1C(=O)N2C(C(=O)O)=C(SCCC(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@@H]12.
What is the InChIKey of (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ANUCSQZVHDJATQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O7S2/c1-2-12-15(22)19-14(17(23)24)18(29-16(12)19)28-8-7-13(21)27-9-10-3-5-11(6-4-10)20(25)26/h2-6,16H,7-9H2,1H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-ethylidene-3-[3-[(4-nitrophenyl)methoxy]-3-oxopropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 56613450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).