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

C25H25N4O7S+ — CID 90918449

IUPAC(4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)c1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1C
InChIInChI=1S/C25H25N4O7S/c1-12-18(17-9-27-11-26(4)21(14(3)31)24(27)37-17)22(28-20(12)19(13(2)30)23(28)32)25(33)36-10-15-5-7-16(8-6-15)29(34)35/h5-9,11-13,19-20,30H,10H2,1-4H3/q+1/t12-,13+,19+,20+/m0/s1
InChIKeyNYDIPHNFEKNYGK-FTMMXZFXSA-N
MW525.56 g/mol
LogP2.25
Rot. Bonds7

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

(4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 90918449) has the molecular formula C25H25N4O7S+ and a molecular weight of 525.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID90918449
Molecular FormulaC25H25N4O7S+
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Name(4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)c1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1C
InChIInChI=1S/C25H25N4O7S/c1-12-18(17-9-27-11-26(4)21(14(3)31)24(27)37-17)22(28-20(12)19(13(2)30)23(28)32)25(33)36-10-15-5-7-16(8-6-15)29(34)35/h5-9,11-13,19-20,30H,10H2,1-4H3/q+1/t12-,13+,19+,20+/m0/s1
InChIKeyNYDIPHNFEKNYGK-FTMMXZFXSA-N
XLogP2.25
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-phenylsulfanyl-6H-imidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90707542
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(6-methyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91538065
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[6-methyl-7-(trifluoromethylsulfanyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91342209
(4-nitrophenyl)methyl (4S,5R,6S)-3-(5-acetyl-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388197
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(7-sulfamoylimidazo[5,1-b][1,3]thiazol-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23388242
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(2-nitroethyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91552914
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-(thiophen-2-ylmethyl)imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 91055221
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10625006
(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
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[7-methylsulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonylsulfamoylamino]ethyl]imidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90704259
(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 (4S,5R,6S)-3-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylsulfanylimidazo[5,1-b][1,3]thiazol-6-ium-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;trifluoromethanesulfonate
CID 131737425

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 90918449) is (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)c1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)c[n+]2cn1C.
What is the InChIKey of (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is NYDIPHNFEKNYGK-FTMMXZFXSA-N. The full InChI is InChI=1S/C25H25N4O7S/c1-12-18(17-9-27-11-26(4)21(14(3)31)24(27)37-17)22(28-20(12)19(13(2)30)23(28)32)25(33)36-10-15-5-7-16(8-6-15)29(34)35/h5-9,11-13,19-20,30H,10H2,1-4H3/q+1/t12-,13+,19+,20+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4S,5R,6S)-3-(7-acetyl-6-methylimidazo[5,1-b][1,3]thiazol-4-ium-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 90918449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).