(4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H19N5O7S — CID 70299736

IUPAC(4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3csc4c(C(N)=O)ncn34)C[C@H]12
InChIInChI=1S/C22H19N5O7S/c1-10(28)16-14-6-13(15-8-35-21-17(19(23)29)24-9-25(15)21)18(26(14)20(16)30)22(31)34-7-11-2-4-12(5-3-11)27(32)33/h2-5,8-10,14,16,28H,6-7H2,1H3,(H2,23,29)/t10-,14-,16-/m1/s1
InChIKeyLRNUDRHUTADZPF-QSGSBWRWSA-N
MW497.49 g/mol
LogP1.47
Rot. Bonds7

About (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70299736) has the molecular formula C22H19N5O7S and a molecular weight of 497.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70299736
Molecular FormulaC22H19N5O7S
Molecular Weight497.49 g/mol
Exact Mass497.10
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3csc4c(C(N)=O)ncn34)C[C@H]12
InChIInChI=1S/C22H19N5O7S/c1-10(28)16-14-6-13(15-8-35-21-17(19(23)29)24-9-25(15)21)18(26(14)20(16)30)22(31)34-7-11-2-4-12(5-3-11)27(32)33/h2-5,8-10,14,16,28H,6-7H2,1H3,(H2,23,29)/t10-,14-,16-/m1/s1
InChIKeyLRNUDRHUTADZPF-QSGSBWRWSA-N
XLogP1.47
TPSA170.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Related Compounds

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388301
(4-nitrophenyl)methyl (5R,6S)-3-[7-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388284
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methyl-1-phenylpyrazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10696349
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CID 70548365
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CID 70431130
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
sodium;(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-morpholin-4-ylphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 158057763
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 13018197
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[7-(methoxymethyl)imidazo[5,1-b][1,3]thiazol-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 20698565
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(4S,5R)-4-methyl-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10838816
(4-nitrophenyl)methyl (5R,6R)-3-[(E)-2-acetamidoethenyl]sulfanyl-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12849729
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10672269

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70299736) is (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3csc4c(C(N)=O)ncn34)C[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LRNUDRHUTADZPF-QSGSBWRWSA-N. The full InChI is InChI=1S/C22H19N5O7S/c1-10(28)16-14-6-13(15-8-35-21-17(19(23)29)24-9-25(15)21)18(26(14)20(16)30)22(31)34-7-11-2-4-12(5-3-11)27(32)33/h2-5,8-10,14,16,28H,6-7H2,1H3,(H2,23,29)/t10-,14-,16-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 497.49 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6S)-3-(7-carbamoylimidazo[5,1-b][1,3]thiazol-3-yl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70299736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).