(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H26N4O6S2 — CID 57121591

About (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 57121591) has the molecular formula C24H26N4O6S2 and a molecular weight of 530.63 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 57121591
• Molecular Formula: C24H26N4O6S2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.13
• IUPAC Name: (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: Cc1cn2c(n1)SCC(SC1=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]1C)C2
• InChI: InChI=1S/C24H26N4O6S2/c1-12-8-26-9-17(11-35-24(26)25-12)36-21-13(2)19-18(14(3)29)22(30)27(19)20(21)23(31)34-10-15-4-6-16(7-5-15)28(32)33/h4-8,13-14,17-19,29H,9-11H2,1-3H3/t13-,14-,17?,18-,19-/m1/s1
• InChIKey: XWGKNBTWYGYTCT-GWCJPZCQSA-N
• XLogP: 3.12
• TPSA: 127.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.12
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'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 57121591) is (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1cn2c(n1)SCC(SC1=C(C(=O)OCc3ccc([N+](=O)[O-])cc3)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]1C)C2.

What is the InChIKey of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is XWGKNBTWYGYTCT-GWCJPZCQSA-N. The full InChI is InChI=1S/C24H26N4O6S2/c1-12-8-26-9-17(11-35-24(26)25-12)36-21-13(2)19-18(14(3)29)22(30)27(19)20(21)23(31)34-10-15-4-6-16(7-5-15)28(32)33/h4-8,13-14,17-19,29H,9-11H2,1-3H3/t13-,14-,17?,18-,19-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[(2-methyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-6-yl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 57121591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).