(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H17BrN6O8S2 — CID 88649582

About (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88649582) has the molecular formula C21H17BrN6O8S2 and a molecular weight of 625.44 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88649582
• Molecular Formula: C21H17BrN6O8S2
• Molecular Weight: 625.44 g/mol
• Exact Mass: 623.97
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@H]12)c1nc(NC=O)sc1Br
• InChI: InChI=1S/C21H17BrN6O8S2/c1-35-26-14(13-16(22)38-21(25-13)23-9-29)17(30)24-15-18(31)27-12(6-7-37-19(15)27)20(32)36-8-10-2-4-11(5-3-10)28(33)34/h2-6,9,15,19H,7-8H2,1H3,(H,24,30)(H,23,25,29)/b26-14-/t15?,19-/m1/s1
• InChIKey: IAEYMCIYQWDGAH-YSSMVXEBSA-N
• XLogP: 1.76
• TPSA: 182.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.44
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88649582) is (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@H]12)c1nc(NC=O)sc1Br.

What is the InChIKey of (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IAEYMCIYQWDGAH-YSSMVXEBSA-N. The full InChI is InChI=1S/C21H17BrN6O8S2/c1-35-26-14(13-16(22)38-21(25-13)23-9-29)17(30)24-15-18(31)27-12(6-7-37-19(15)27)20(32)36-8-10-2-4-11(5-3-10)28(33)34/h2-6,9,15,19H,7-8H2,1H3,(H,24,30)(H,23,25,29)/b26-14-/t15?,19-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 625.44 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(5-bromo-2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88649582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).