(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

C28H25N5O6S2 — CID 90946805

About (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

(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 (PubChem CID 90946805) has the molecular formula C28H25N5O6S2 and a molecular weight of 591.67 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90946805
• Molecular Formula: C28H25N5O6S2
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.12
• IUPAC Name: (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
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4cnc(SCc5ccccn5)c4s3)[C@H](C)[C@H]12
• InChI: InChI=1S/C28H25N5O6S2/c1-15-21(20-11-31-14-30-25(27(31)41-20)40-13-18-5-3-4-10-29-18)24(32-23(15)22(16(2)34)26(32)35)28(36)39-12-17-6-8-19(9-7-17)33(37)38/h3-11,14-16,22-23,34H,12-13H2,1-2H3/t15-,16+,22+,23+/m0/s1
• InChIKey: OGYCCRDMPMQCKC-JXULPDFHSA-N
• XLogP: 4.30
• TPSA: 140.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-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-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 90946805) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(c3cn4cnc(SCc5ccccn5)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-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is OGYCCRDMPMQCKC-JXULPDFHSA-N. The full InChI is InChI=1S/C28H25N5O6S2/c1-15-21(20-11-31-14-30-25(27(31)41-20)40-13-18-5-3-4-10-29-18)24(32-23(15)22(16(2)34)26(32)35)28(36)39-12-17-6-8-19(9-7-17)33(37)38/h3-11,14-16,22-23,34H,12-13H2,1-2H3/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-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-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-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 591.67 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-(pyridin-2-ylmethylsulfanyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 90946805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).