(2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H13BrClN3O5S — CID 57181305

IUPAC(2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)C2(Br)N=C(Cl)c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)O
InChIInChI=1S/C15H13BrClN3O5S/c1-14(2)9(11(21)22)19-12(23)15(16,13(19)26-14)18-10(17)7-4-3-5-8(6-7)20(24)25/h3-6,9,13H,1-2H3,(H,21,22)/t9-,13+,15?/m0/s1
InChIKeyWURXBQONKRAYQI-DEOINHEYSA-N
MW462.71 g/mol
LogP2.82
Rot. Bonds4

About (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57181305) has the molecular formula C15H13BrClN3O5S and a molecular weight of 462.71 g/mol. Its IUPAC name is (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57181305
Molecular FormulaC15H13BrClN3O5S
Molecular Weight462.71 g/mol
Exact Mass460.94
IUPAC Name(2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)C2(Br)N=C(Cl)c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)O
InChIInChI=1S/C15H13BrClN3O5S/c1-14(2)9(11(21)22)19-12(23)15(16,13(19)26-14)18-10(17)7-4-3-5-8(6-7)20(24)25/h3-6,9,13H,1-2H3,(H,21,22)/t9-,13+,15?/m0/s1
InChIKeyWURXBQONKRAYQI-DEOINHEYSA-N
XLogP2.82
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.71
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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

(2S,5R)-6-[[2-amino-2-(3-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54266521
(2S,5R,6R)-6-benzoyl-6-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11132769
benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54358261
(2S,5R)-6-[[2-amino-2-(2-nitrophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54532137
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
4-(3-nitrobenzoyl)benzoic acid
CID 803392
(3,4-dihydroxypyrrolidin-1-yl)-(3-nitrophenyl)methanone
CID 106671637
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57181305) is (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)C2(Br)N=C(Cl)c2cccc([N+](=O)[O-])c2)[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WURXBQONKRAYQI-DEOINHEYSA-N. The full InChI is InChI=1S/C15H13BrClN3O5S/c1-14(2)9(11(21)22)19-12(23)15(16,13(19)26-14)18-10(17)7-4-3-5-8(6-7)20(24)25/h3-6,9,13H,1-2H3,(H,21,22)/t9-,13+,15?/m0/s1.
What are the key properties of (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 462.71 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-bromo-6-[[chloro-(3-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57181305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).