(4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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

C35H30N5O7S+ — CID 90719035

About (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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

(4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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 (PubChem CID 90719035) has the molecular formula C35H30N5O7S+ and a molecular weight of 664.72 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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
• PubChem CID: 90719035
• Molecular Formula: C35H30N5O7S+
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.19
• IUPAC Name: (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4cnc(C(=O)c5ccc[n+](Cc6ccccc6)c5)c4s3)[C@H](C)[C@H]12
• InChI: InChI=1S/C35H30N5O7S/c1-20-27(31(39-30(20)28(21(2)41)33(39)43)35(44)47-18-23-10-12-25(13-11-23)40(45)46)26-17-38-19-36-29(34(38)48-26)32(42)24-9-6-14-37(16-24)15-22-7-4-3-5-8-22/h3-14,16-17,19-21,28,30,41H,15,18H2,1-2H3/q+1/t20-,21+,28+,30+/m0/s1
• InChIKey: ARFGVEKBDLTSBW-VRPVPIDFSA-N
• XLogP: 4.18
• TPSA: 148.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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?

The IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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 90719035) is (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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.

What is the SMILES notation for (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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?

The canonical SMILES for (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4cnc(C(=O)c5ccc[n+](Cc6ccccc6)c5)c4s3)[C@H](C)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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?

The InChIKey is ARFGVEKBDLTSBW-VRPVPIDFSA-N. The full InChI is InChI=1S/C35H30N5O7S/c1-20-27(31(39-30(20)28(21(2)41)33(39)43)35(44)47-18-23-10-12-25(13-11-23)40(45)46)26-17-38-19-36-29(34(38)48-26)32(42)24-9-6-14-37(16-24)15-22-7-4-3-5-8-22/h3-14,16-17,19-21,28,30,41H,15,18H2,1-2H3/q+1/t20-,21+,28+,30+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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?

(4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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 has a molecular weight of 664.72 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4S,5R,6S)-3-[7-(1-benzylpyridin-1-ium-3-carbonyl)imidazo[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 is sourced from PubChem (CID 90719035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).