(6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C24H22N6O10S2 — CID 173359374

About (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173359374) has the molecular formula C24H22N6O10S2 and a molecular weight of 618.61 g/mol. Its IUPAC name is (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173359374
• Molecular Formula: C24H22N6O10S2
• Molecular Weight: 618.61 g/mol
• Exact Mass: 618.08
• IUPAC Name: (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C=CC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OCc3ccc([N+](=O)[O-])cc3)c3csc(NC=O)n3)C(=O)N2C1
• InChI: InChI=1S/C24H22N6O10S2/c1-2-24(22(35)36)10-29-20(34)18(21(29)42-11-24)27-19(33)17(15-9-41-23(26-15)25-12-31)28-40-8-16(32)39-7-13-3-5-14(6-4-13)30(37)38/h2-6,9,12,18,21H,1,7-8,10-11H2,(H,27,33)(H,35,36)(H,25,26,31)/t18?,21-,24?/m1/s1
• InChIKey: VRZAWMFDCXUOLJ-RUPGZQMFSA-N
• XLogP: 0.74
• TPSA: 219.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.61
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173359374) is (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C=CC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC(=O)OCc3ccc([N+](=O)[O-])cc3)c3csc(NC=O)n3)C(=O)N2C1.

What is the InChIKey of (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is VRZAWMFDCXUOLJ-RUPGZQMFSA-N. The full InChI is InChI=1S/C24H22N6O10S2/c1-2-24(22(35)36)10-29-20(34)18(21(29)42-11-24)27-19(33)17(15-9-41-23(26-15)25-12-31)28-40-8-16(32)39-7-13-3-5-14(6-4-13)30(37)38/h2-6,9,12,18,21H,1,7-8,10-11H2,(H,27,33)(H,35,36)(H,25,26,31)/t18?,21-,24?/m1/s1.

What are the key properties of (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 618.61 g/mol, XLogP of 0.74, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-ethenyl-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173359374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).