ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate

C33H30F3N5O6S — CID 59416053

About ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 59416053) has the molecular formula C33H30F3N5O6S and a molecular weight of 681.69 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate
• PubChem CID: 59416053
• Molecular Formula: C33H30F3N5O6S
• Molecular Weight: 681.69 g/mol
• Exact Mass: 681.19
• IUPAC Name: ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate
• SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@@H](CO)Cc2ccc(O)cc2)cn1
• InChI: InChI=1S/C33H30F3N5O6S/c1-3-37-32(46)40-28-13-22(30-39-27(17-48-30)33(34,35)36)24(14-38-28)19-7-10-26-23(12-19)29(44)25(31(45)47-4-2)15-41(26)20(16-42)11-18-5-8-21(43)9-6-18/h5-10,12-15,17,20,42-43H,3-4,11,16H2,1-2H3,(H2,37,38,40,46)/t20-/m1/s1
• InChIKey: ULROQYDDPZFDOF-HXUWFJFHSA-N
• XLogP: 6.01
• TPSA: 155.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.69
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate (CID 59416053) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate.

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

The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3[C@@H](CO)Cc2ccc(O)cc2)cn1.

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

The InChIKey is ULROQYDDPZFDOF-HXUWFJFHSA-N. The full InChI is InChI=1S/C33H30F3N5O6S/c1-3-37-32(46)40-28-13-22(30-39-27(17-48-30)33(34,35)36)24(14-38-28)19-7-10-26-23(12-19)29(44)25(31(45)47-4-2)15-41(26)20(16-42)11-18-5-8-21(43)9-6-18/h5-10,12-15,17,20,42-43H,3-4,11,16H2,1-2H3,(H2,37,38,40,46)/t20-/m1/s1.

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

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 681.69 g/mol, XLogP of 6.01, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59416053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).