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

C23H21N3O7S — CID 57059021

IUPAC(2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)C2(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C23H21N3O7S/c1-22(2)17(18(27)28)25-19(29)23(20(25)34-22,21(30)33-13-15-6-4-3-5-7-15)24-12-14-8-10-16(11-9-14)26(31)32/h3-12,17,20H,13H2,1-2H3,(H,27,28)/b24-12+/t17-,20+,23?/m0/s1
InChIKeyOCNLQMFWBCFSFF-UUOXUVGNSA-N
MW483.50 g/mol
LogP2.64
Rot. Bonds7

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

(2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57059021) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57059021
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Name(2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@H]2N(C(=O)C2(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccccc2)[C@H]1C(=O)O
InChIInChI=1S/C23H21N3O7S/c1-22(2)17(18(27)28)25-19(29)23(20(25)34-22,21(30)33-13-15-6-4-3-5-7-15)24-12-14-8-10-16(11-9-14)26(31)32/h3-12,17,20H,13H2,1-2H3,(H,27,28)/b24-12+/t17-,20+,23?/m0/s1
InChIKeyOCNLQMFWBCFSFF-UUOXUVGNSA-N
XLogP2.64
TPSA139.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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

benzyl (2S,5R,6R)-3,3,6-trimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817955
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
benzyl (2S,5R)-6-(benzylideneamino)-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54568247
(4-nitrophenyl)methyl (2S,5R)-6-acetyl-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54437898
(2S,5R)-3,3,6-trimethyl-6-[[2-(4-nitrophenyl)acetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54554375
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70553395
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 54330068
2-O-benzhydryl 7-O-ethyl (6R,7R)-3-(acetyloxymethyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,7-dicarboxylate
CID 70541263

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57059021) is (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@H]2N(C(=O)C2(/N=C/c2ccc([N+](=O)[O-])cc2)C(=O)OCc2ccccc2)[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is OCNLQMFWBCFSFF-UUOXUVGNSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-22(2)17(18(27)28)25-19(29)23(20(25)34-22,21(30)33-13-15-6-4-3-5-7-15)24-12-14-8-10-16(11-9-14)26(31)32/h3-12,17,20H,13H2,1-2H3,(H,27,28)/b24-12+/t17-,20+,23?/m0/s1.
What are the key properties of (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 483.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,3-dimethyl-6-[(4-nitrophenyl)methylideneamino]-7-oxo-6-phenylmethoxycarbonyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57059021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).