(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C19H17ClN6O7S2 — CID 173389553

About (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173389553) has the molecular formula C19H17ClN6O7S2 and a molecular weight of 540.97 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173389553
• Molecular Formula: C19H17ClN6O7S2
• Molecular Weight: 540.97 g/mol
• Exact Mass: 540.03
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(Cl)(C(=O)OCc4ccc([N+](=O)[O-])cc4)CS[C@H]23)cs1
• InChI: InChI=1S/C19H17ClN6O7S2/c20-19(17(29)33-5-9-1-3-10(4-2-9)26(31)32)7-25-15(28)13(16(25)35-8-19)23-14(27)12(24-30)11-6-34-18(21)22-11/h1-4,6,13,16,30H,5,7-8H2,(H2,21,22)(H,23,27)/t13?,16-,19?/m1/s1
• InChIKey: YERZBJJZERXCGQ-ZHTDJMBKSA-N
• XLogP: 0.93
• TPSA: 190.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.97
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173389553) is (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(Cl)(C(=O)OCc4ccc([N+](=O)[O-])cc4)CS[C@H]23)cs1.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is YERZBJJZERXCGQ-ZHTDJMBKSA-N. The full InChI is InChI=1S/C19H17ClN6O7S2/c20-19(17(29)33-5-9-1-3-10(4-2-9)26(31)32)7-25-15(28)13(16(25)35-8-19)23-14(27)12(24-30)11-6-34-18(21)22-11/h1-4,6,13,16,30H,5,7-8H2,(H2,21,22)(H,23,27)/t13?,16-,19?/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 540.97 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173389553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).