2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid

C23H20IN3O5S — CID 150100000

IUPAC2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid
SMILESC=C(CI)C(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C23H20IN3O5S/c1-14(13-24)23(22(29)30,12-16-7-9-17(10-8-16)27(31)32)26-20(28)19-21(26)33-18(25-19)11-15-5-3-2-4-6-15/h2-10,19,21H,1,11-13H2,(H,29,30)
InChIKeyDVAPARZYMNHDSZ-UHFFFAOYSA-N
MW577.40 g/mol
LogP3.88
Rot. Bonds9

About 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid

2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid (PubChem CID 150100000) has the molecular formula C23H20IN3O5S and a molecular weight of 577.40 g/mol. Its IUPAC name is 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid.

Molecular Properties

Compound Name2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid
PubChem CID150100000
Molecular FormulaC23H20IN3O5S
Molecular Weight577.40 g/mol
Exact Mass577.02
IUPAC Name2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid
SMILESC=C(CI)C(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N1C(=O)C2N=C(Cc3ccccc3)SC21
InChIInChI=1S/C23H20IN3O5S/c1-14(13-24)23(22(29)30,12-16-7-9-17(10-8-16)27(31)32)26-20(28)19-21(26)33-18(25-19)11-15-5-3-2-4-6-15/h2-10,19,21H,1,11-13H2,(H,29,30)
InChIKeyDVAPARZYMNHDSZ-UHFFFAOYSA-N
XLogP3.88
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
N-[(1S)-1-(benzylamino)-2,2,2-trichloroethyl]-4-nitrobenzamide
CID 7035967
N-benzyl-1-[(4-nitrophenyl)methyl]imidazole-4-carboxamide
CID 53491108
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
(4-nitrophenyl)methyl 3-bis(4-methylphenyl)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 54335803
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
CID 84568314
N-benzyl-1-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 26653391
(2R,5R,6R)-2-[(1,2-dichloro-3-oxo-3-phenoxy-2-phenylpropylidene)amino]-3,3-dimethyl-6-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57248339
(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid
CID 68845942
2-(3-benzyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-5-yl)-N-[1-(4-nitrophenyl)ethylideneamino]acetamide
CID 3296873
(4-nitrophenyl)methyl 3-bis(3-methoxyphenoxy)phosphoryloxy-2-[7-oxo-3-(phenoxymethyl)-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 54360021

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid?
The IUPAC name of 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid (CID 150100000) is 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid.
What is the SMILES notation for 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid?
The canonical SMILES for 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid is C=C(CI)C(Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N1C(=O)C2N=C(Cc3ccccc3)SC21.
What is the InChIKey of 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid?
The InChIKey is DVAPARZYMNHDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20IN3O5S/c1-14(13-24)23(22(29)30,12-16-7-9-17(10-8-16)27(31)32)26-20(28)19-21(26)33-18(25-19)11-15-5-3-2-4-6-15/h2-10,19,21H,1,11-13H2,(H,29,30).
What are the key properties of 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid?
2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid has a molecular weight of 577.40 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)-3-(iodomethyl)-2-[(4-nitrophenyl)methyl]but-3-enoic acid is sourced from PubChem (CID 150100000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).