(4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H16F3N5O7S2 — CID 23315720

About (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23315720) has the molecular formula C21H16F3N5O7S2 and a molecular weight of 571.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23315720
• Molecular Formula: C21H16F3N5O7S2
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.04
• IUPAC Name: (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1csc(NC(=O)C(F)(F)F)n1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCSC12
• InChI: InChI=1S/C21H16F3N5O7S2/c22-21(23,24)19(33)27-20-25-11(9-38-20)7-14(30)26-15-16(31)28-13(5-6-37-17(15)28)18(32)36-8-10-1-3-12(4-2-10)29(34)35/h1-5,9,15,17H,6-8H2,(H,26,30)(H,25,27,33)
• InChIKey: ZLZSTMABRKEIQQ-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 160.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
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 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23315720) is (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1csc(NC(=O)C(F)(F)F)n1)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCSC12.

What is the InChIKey of (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZLZSTMABRKEIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O7S2/c22-21(23,24)19(33)27-20-25-11(9-38-20)7-14(30)26-15-16(31)28-13(5-6-37-17(15)28)18(32)36-8-10-1-3-12(4-2-10)29(34)35/h1-5,9,15,17H,6-8H2,(H,26,30)(H,25,27,33).

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

(4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 571.52 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 8-oxo-7-[[2-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23315720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).