(4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C23H21N3O8S — CID 42560337

IUPAC(4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1C[S@](=O)[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O8S/c1-14-13-35(32)22-19(24-18(27)12-33-17-5-3-2-4-6-17)21(28)25(22)20(14)23(29)34-11-15-7-9-16(10-8-15)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)/t19-,20-,22-,35-/m0/s1
InChIKeyHBKWKOGDTHDLLR-APTHADLLSA-N
MW499.50 g/mol
LogP1.06
Rot. Bonds8

About (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 42560337) has the molecular formula C23H21N3O8S and a molecular weight of 499.50 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID42560337
Molecular FormulaC23H21N3O8S
Molecular Weight499.50 g/mol
Exact Mass499.10
IUPAC Name(4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1C[S@](=O)[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H21N3O8S/c1-14-13-35(32)22-19(24-18(27)12-33-17-5-3-2-4-6-17)21(28)25(22)20(14)23(29)34-11-15-7-9-16(10-8-15)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)/t19-,20-,22-,35-/m0/s1
InChIKeyHBKWKOGDTHDLLR-APTHADLLSA-N
XLogP1.06
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (6R)-3-methylidene-5,8-dioxo-7-[[2-(4-propan-2-yloxyphenoxy)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 149253406
(4-nitrophenyl)methyl (6S)-3-methylidene-7-[[2-(4-nitrophenyl)acetyl]amino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798033
(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
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67928276
(4-nitrophenyl)methyl (6S)-3-methylidene-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798027
(4-nitrophenyl)methyl (6S)-7-[[2-(2,5-dichlorophenyl)acetyl]amino]-3-methylidene-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798026
(4-nitrophenyl)methyl 3,8-dioxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 20527715
2,2,2-trichloroethyl (6R)-3-methylidene-7-[(4-nitrophenyl)methoxycarbonylamino]-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70634549
(4-nitrophenyl)methyl (6S)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22811450
(4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817423
(4-nitrophenyl)methyl (6S)-3-(acetyloxymethyl)-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22798048
(4-nitrophenyl)methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54201402

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 42560337) is (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1C[S@](=O)[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is HBKWKOGDTHDLLR-APTHADLLSA-N. The full InChI is InChI=1S/C23H21N3O8S/c1-14-13-35(32)22-19(24-18(27)12-33-17-5-3-2-4-6-17)21(28)25(22)20(14)23(29)34-11-15-7-9-16(10-8-15)26(30)31/h2-10,19-20,22H,1,11-13H2,(H,24,27)/t19-,20-,22-,35-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
(4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 499.50 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,5S,6S,7S)-3-methylidene-5,8-dioxo-7-[(2-phenoxyacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 42560337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).