(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide

C22H23IN4O6S2 — CID 10077731

IUPAC(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CCn4cc[n+](C)c43)S[C@H]12.[I-]
InChIInChI=1S/C22H23N4O6S2.HI/c1-12(27)16-19(28)25-17(21(29)32-11-13-3-5-14(6-4-13)26(30)31)22(34-20(16)25)33-15-7-8-24-10-9-23(2)18(15)24;/h3-6,9-10,12,15-16,20,27H,7-8,11H2,1-2H3;1H/q+1;/p-1/t12-,15?,16+,20-;/m1./s1
InChIKeyWZCOWQLGIJTMDK-HEEMGQFUSA-M
MW630.49 g/mol
LogP-0.77
Rot. Bonds7

About (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide (PubChem CID 10077731) has the molecular formula C22H23IN4O6S2 and a molecular weight of 630.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
PubChem CID10077731
Molecular FormulaC22H23IN4O6S2
Molecular Weight630.49 g/mol
Exact Mass630.01
IUPAC Name(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CCn4cc[n+](C)c43)S[C@H]12.[I-]
InChIInChI=1S/C22H23N4O6S2.HI/c1-12(27)16-19(28)25-17(21(29)32-11-13-3-5-14(6-4-13)26(30)31)22(34-20(16)25)33-15-7-8-24-10-9-23(2)18(15)24;/h3-6,9-10,12,15-16,20,27H,7-8,11H2,1-2H3;1H/q+1;/p-1/t12-,15?,16+,20-;/m1./s1
InChIKeyWZCOWQLGIJTMDK-HEEMGQFUSA-M
XLogP-0.77
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.49
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl (6S)-3-ethylsulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22827923
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56636165
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70409611
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium-7-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10439226
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanylmethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601945
(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70436097
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-nitrophenyl)methyl (4R,5S,6S)-3-benzylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11532870
(5R,6S)-3-[[2-(2-amino-2-oxoethyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-ium-7-yl]sulfanyl]-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56984072
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?
The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide (CID 10077731) is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(SC3CCn4cc[n+](C)c43)S[C@H]12.[I-].
What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?
The InChIKey is WZCOWQLGIJTMDK-HEEMGQFUSA-M. The full InChI is InChI=1S/C22H23N4O6S2.HI/c1-12(27)16-19(28)25-17(21(29)32-11-13-3-5-14(6-4-13)26(30)31)22(34-20(16)25)33-15-7-8-24-10-9-23(2)18(15)24;/h3-6,9-10,12,15-16,20,27H,7-8,11H2,1-2H3;1H/q+1;/p-1/t12-,15?,16+,20-;/m1./s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide?
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide has a molecular weight of 630.49 g/mol, XLogP of -0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-7-yl)sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate iodide is sourced from PubChem (CID 10077731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).