(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

C33H34N7O12S3+ — CID 90704259

About (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

(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 (PubChem CID 90704259) has the molecular formula C33H34N7O12S3+ and a molecular weight of 816.87 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90704259
• Molecular Formula: C33H34N7O12S3+
• Molecular Weight: 816.87 g/mol
• Exact Mass: 816.14
• IUPAC Name: (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
• SMILES: CSc1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCNS(=O)(=O)NC(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H33N7O12S3/c1-18-25(28(38-27(18)26(19(2)41)29(38)42)32(43)51-15-20-4-8-22(9-5-20)39(45)46)24-14-37-17-36(30(53-3)31(37)54-24)13-12-34-55(49,50)35-33(44)52-16-21-6-10-23(11-7-21)40(47)48/h4-11,14,17-19,26-27,34,41H,12-13,15-16H2,1-3H3/p+1/t18-,19+,26+,27+/m0/s1
• InChIKey: XFPSTYSRNNQJKI-OJQLMSSBSA-O
• XLogP: 2.90
• TPSA: 245.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.87
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CSc1c2sc(C3=C(C(=O)OCc4ccc([N+](=O)[O-])cc4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1CCNS(=O)(=O)NC(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (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?

The InChIKey is XFPSTYSRNNQJKI-OJQLMSSBSA-O. The full InChI is InChI=1S/C33H33N7O12S3/c1-18-25(28(38-27(18)26(19(2)41)29(38)42)32(43)51-15-20-4-8-22(9-5-20)39(45)46)24-14-37-17-36(30(53-3)31(37)54-24)13-12-34-55(49,50)35-33(44)52-16-21-6-10-23(11-7-21)40(47)48/h4-11,14,17-19,26-27,34,41H,12-13,15-16H2,1-3H3/p+1/t18-,19+,26+,27+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 816.87 g/mol, XLogP of 2.90, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90704259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).