ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate

C28H28F3N5O4S — CID 59415736

About ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate

ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate (PubChem CID 59415736) has the molecular formula C28H28F3N5O4S and a molecular weight of 587.62 g/mol. Its IUPAC name is ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate
• PubChem CID: 59415736
• Molecular Formula: C28H28F3N5O4S
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.18
• IUPAC Name: ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)OCC)cn(CC(C)C)c3c2)cn1
• InChI: InChI=1S/C28H28F3N5O4S/c1-5-32-27(39)35-23-10-18(25-34-22(14-41-25)28(29,30)31)19(11-33-23)16-7-8-17-21(9-16)36(12-15(3)4)13-20(24(17)37)26(38)40-6-2/h7-11,13-15H,5-6,12H2,1-4H3,(H2,32,33,35,39)
• InChIKey: AWXXCRBHNDPOIH-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate?

The IUPAC name of ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate (CID 59415736) is ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate?

The canonical SMILES for ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(=O)c(C(=O)OCC)cn(CC(C)C)c3c2)cn1.

What is the InChIKey of ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate?

The InChIKey is AWXXCRBHNDPOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4S/c1-5-32-27(39)35-23-10-18(25-34-22(14-41-25)28(29,30)31)19(11-33-23)16-7-8-17-21(9-16)36(12-15(3)4)13-20(24(17)37)26(38)40-6-2/h7-11,13-15H,5-6,12H2,1-4H3,(H2,32,33,35,39).

What are the key properties of ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate?

ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 587.62 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59415736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).