ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate

C22H16F3N5O6S2 — CID 23477214

About ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 23477214) has the molecular formula C22H16F3N5O6S2 and a molecular weight of 567.53 g/mol. Its IUPAC name is ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
• PubChem CID: 23477214
• Molecular Formula: C22H16F3N5O6S2
• Molecular Weight: 567.53 g/mol
• Exact Mass: 567.05
• IUPAC Name: ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncc([N+](=O)[O-])s2)cc1
• InChI: InChI=1S/C22H16F3N5O6S2/c1-2-36-20(31)16-10-26-17-9-12(22(23,24)25)3-8-15(17)19(16)28-13-4-6-14(7-5-13)38(34,35)29-21-27-11-18(37-21)30(32)33/h3-11H,2H2,1H3,(H,26,28)(H,27,29)
• InChIKey: ZKMVSQBDYYJWCI-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.53
LogP ≤ 5	5.34
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 ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?

The IUPAC name of ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 23477214) is ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate.

What is the SMILES notation for ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?

The canonical SMILES for ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(S(=O)(=O)Nc2ncc([N+](=O)[O-])s2)cc1.

What is the InChIKey of ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?

The InChIKey is ZKMVSQBDYYJWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O6S2/c1-2-36-20(31)16-10-26-17-9-12(22(23,24)25)3-8-15(17)19(16)28-13-4-6-14(7-5-13)38(34,35)29-21-27-11-18(37-21)30(32)33/h3-11H,2H2,1H3,(H,26,28)(H,27,29).

What are the key properties of ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate?

ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 567.53 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(5-nitro-1,3-thiazol-2-yl)sulfamoyl]anilino]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 23477214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).