(4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H16N4O11S3 — CID 154310008

About (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 154310008) has the molecular formula C19H16N4O11S3 and a molecular weight of 572.56 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 154310008
• Molecular Formula: C19H16N4O11S3
• Molecular Weight: 572.56 g/mol
• Exact Mass: 572.00
• IUPAC Name: (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@H](OS(=O)(=O)O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Sc3ncc([N+](=O)[O-])s3)C[C@H]12
• InChI: InChI=1S/C19H16N4O11S3/c1-9(34-37(30,31)32)15-12-6-13(35-19-20-7-14(36-19)23(28)29)16(21(12)17(15)24)18(25)33-8-10-2-4-11(5-3-10)22(26)27/h2-5,7,9,12,15H,6,8H2,1H3,(H,30,31,32)/t9-,12+,15-/m0/s1
• InChIKey: HSMNBWTUCXOATP-UAKXVISKSA-N
• XLogP: 2.45
• TPSA: 209.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 154310008) is (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@H](OS(=O)(=O)O)[C@@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Sc3ncc([N+](=O)[O-])s3)C[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is HSMNBWTUCXOATP-UAKXVISKSA-N. The full InChI is InChI=1S/C19H16N4O11S3/c1-9(34-37(30,31)32)15-12-6-13(35-19-20-7-14(36-19)23(28)29)16(21(12)17(15)24)18(25)33-8-10-2-4-11(5-3-10)22(26)27/h2-5,7,9,12,15H,6,8H2,1H3,(H,30,31,32)/t9-,12+,15-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 572.56 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6R)-3-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-7-oxo-6-[(1S)-1-sulfooxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 154310008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).