[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

C22H19N5O10S2 — CID 23740453

About [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 23740453) has the molecular formula C22H19N5O10S2 and a molecular weight of 577.55 g/mol. Its IUPAC name is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
• PubChem CID: 23740453
• Molecular Formula: C22H19N5O10S2
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.06
• IUPAC Name: [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
• SMILES: O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C22H19N5O10S2/c28-19(24-22-23-12-20(38-22)39(34,35)16-4-2-15(3-5-16)26(30)31)13-37-21(29)14-1-6-17(18(11-14)27(32)33)25-7-9-36-10-8-25/h1-6,11-12H,7-10,13H2,(H,23,24,28)
• InChIKey: XSMNVSRXFHYMJZ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 201.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?

The IUPAC name of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate (CID 23740453) is [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate.

What is the SMILES notation for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?

The canonical SMILES for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is O=C(COC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.

What is the InChIKey of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?

The InChIKey is XSMNVSRXFHYMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O10S2/c28-19(24-22-23-12-20(38-22)39(34,35)16-4-2-15(3-5-16)26(30)31)13-37-21(29)14-1-6-17(18(11-14)27(32)33)25-7-9-36-10-8-25/h1-6,11-12H,7-10,13H2,(H,23,24,28).

What are the key properties of [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate?

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 577.55 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 23740453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).