(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

C28H25N4O6S2+ — CID 90707542

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3c[n+]4c[nH]c(Sc5ccccc5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C28H24N4O6S2/c1-15-21(20-12-30-14-29-25(27(30)40-20)39-19-6-4-3-5-7-19)24(31-23(15)22(16(2)33)26(31)34)28(35)38-13-17-8-10-18(11-9-17)32(36)37/h3-12,14-16,22-23,33H,13H2,1-2H3/p+1/t15-,16+,22+,23+/m0/s1
InChIKeyRFTDVMGAWHPJDO-JXULPDFHSA-O
MW577.66 g/mol
LogP4.19
Rot. Bonds8

About (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

(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 (PubChem CID 90707542) has the molecular formula C28H25N4O6S2+ and a molecular weight of 577.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90707542
Molecular FormulaC28H25N4O6S2+
Molecular Weight577.66 g/mol
Exact Mass577.12
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3c[n+]4c[nH]c(Sc5ccccc5)c4s3)[C@H](C)[C@H]12
InChIInChI=1S/C28H24N4O6S2/c1-15-21(20-12-30-14-29-25(27(30)40-20)39-19-6-4-3-5-7-19)24(31-23(15)22(16(2)33)26(31)34)28(35)38-13-17-8-10-18(11-9-17)32(36)37/h3-12,14-16,22-23,33H,13H2,1-2H3/p+1/t15-,16+,22+,23+/m0/s1
InChIKeyRFTDVMGAWHPJDO-JXULPDFHSA-O
XLogP4.19
TPSA129.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (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-(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
(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-(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 (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 (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-7-oxo-3-[7-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 90946805
(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzylsulfanylmethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57203313
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3c[n+]4c[nH]c(Sc5ccccc5)c4s3)[C@H](C)[C@H]12.
What is the InChIKey of (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?
The InChIKey is RFTDVMGAWHPJDO-JXULPDFHSA-O. The full InChI is InChI=1S/C28H24N4O6S2/c1-15-21(20-12-30-14-29-25(27(30)40-20)39-19-6-4-3-5-7-19)24(31-23(15)22(16(2)33)26(31)34)28(35)38-13-17-8-10-18(11-9-17)32(36)37/h3-12,14-16,22-23,33H,13H2,1-2H3/p+1/t15-,16+,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.66 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90707542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).