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

C26H24F3N5O5S — CID 59415885

IUPACethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3CCO)cn1
InChIInChI=1S/C26H24F3N5O5S/c1-3-30-25(38)33-21-10-15(23-32-20(13-40-23)26(27,28)29)17(11-31-21)14-5-6-19-16(9-14)22(36)18(24(37)39-4-2)12-34(19)7-8-35/h5-6,9-13,35H,3-4,7-8H2,1-2H3,(H2,30,31,33,38)
InChIKeyZJFYBRWGQFSMLS-UHFFFAOYSA-N
MW575.57 g/mol
LogP4.52
Rot. Bonds8

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

ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate (PubChem CID 59415885) has the molecular formula C26H24F3N5O5S and a molecular weight of 575.57 g/mol. Its IUPAC name is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
PubChem CID59415885
Molecular FormulaC26H24F3N5O5S
Molecular Weight575.57 g/mol
Exact Mass575.15
IUPAC Nameethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3CCO)cn1
InChIInChI=1S/C26H24F3N5O5S/c1-3-30-25(38)33-21-10-15(23-32-20(13-40-23)26(27,28)29)17(11-31-21)14-5-6-19-16(9-14)22(36)18(24(37)39-4-2)12-34(19)7-8-35/h5-6,9-13,35H,3-4,7-8H2,1-2H3,(H2,30,31,33,38)
InChIKeyZJFYBRWGQFSMLS-UHFFFAOYSA-N
XLogP4.52
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate (CID 59415885) is ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)OCC)cn3CCO)cn1.
What is the InChIKey of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
The InChIKey is ZJFYBRWGQFSMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5S/c1-3-30-25(38)33-21-10-15(23-32-20(13-40-23)26(27,28)29)17(11-31-21)14-5-6-19-16(9-14)22(36)18(24(37)39-4-2)12-34(19)7-8-35/h5-6,9-13,35H,3-4,7-8H2,1-2H3,(H2,30,31,33,38).
What are the key properties of ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate?
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate has a molecular weight of 575.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59415885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).