(4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19N3O6S — CID 22811447

IUPAC(4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C22H19N3O6S/c1-13-12-32-21-17(23-19(26)15-5-3-2-4-6-15)20(27)24(21)18(13)22(28)31-11-14-7-9-16(10-8-14)25(29)30/h2-10,17,21H,11-12H2,1H3,(H,23,26)/t17?,21-/m0/s1
InChIKeyMNCIAKCRBVBTQS-LFABVHOISA-N
MW453.48 g/mol
LogP2.63
Rot. Bonds6

About (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22811447) has the molecular formula C22H19N3O6S and a molecular weight of 453.48 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22811447
Molecular FormulaC22H19N3O6S
Molecular Weight453.48 g/mol
Exact Mass453.10
IUPAC Name(4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)c3ccccc3)[C@@H]2SC1
InChIInChI=1S/C22H19N3O6S/c1-13-12-32-21-17(23-19(26)15-5-3-2-4-6-15)20(27)24(21)18(13)22(28)31-11-14-7-9-16(10-8-14)25(29)30/h2-10,17,21H,11-12H2,1H3,(H,23,26)/t17?,21-/m0/s1
InChIKeyMNCIAKCRBVBTQS-LFABVHOISA-N
XLogP2.63
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22811447) is (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)c3ccccc3)[C@@H]2SC1.
What is the InChIKey of (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MNCIAKCRBVBTQS-LFABVHOISA-N. The full InChI is InChI=1S/C22H19N3O6S/c1-13-12-32-21-17(23-19(26)15-5-3-2-4-6-15)20(27)24(21)18(13)22(28)31-11-14-7-9-16(10-8-14)25(29)30/h2-10,17,21H,11-12H2,1H3,(H,23,26)/t17?,21-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (6S)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22811447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).