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

C24H20F3N5O5S — CID 59416025

IUPAC6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CCO)cn1
InChIInChI=1S/C24H20F3N5O5S/c1-2-28-23(37)31-19-8-13(21-30-18(11-38-21)24(25,26)27)15(9-29-19)12-3-4-17-14(7-12)20(34)16(22(35)36)10-32(17)5-6-33/h3-4,7-11,33H,2,5-6H2,1H3,(H,35,36)(H2,28,29,31,37)
InChIKeyAQTRPENQCDFVEP-UHFFFAOYSA-N
MW547.52 g/mol
LogP4.04
Rot. Bonds7

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

6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 59416025) has the molecular formula C24H20F3N5O5S and a molecular weight of 547.52 g/mol. Its IUPAC name is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID59416025
Molecular FormulaC24H20F3N5O5S
Molecular Weight547.52 g/mol
Exact Mass547.11
IUPAC Name6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
SMILESCCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CCO)cn1
InChIInChI=1S/C24H20F3N5O5S/c1-2-28-23(37)31-19-8-13(21-30-18(11-38-21)24(25,26)27)15(9-29-19)12-3-4-17-14(7-12)20(34)16(22(35)36)10-32(17)5-6-33/h3-4,7-11,33H,2,5-6H2,1H3,(H,35,36)(H2,28,29,31,37)
InChIKeyAQTRPENQCDFVEP-UHFFFAOYSA-N
XLogP4.04
TPSA146.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid (CID 59416025) is 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2ccc3c(c2)c(=O)c(C(=O)O)cn3CCO)cn1.
What is the InChIKey of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is AQTRPENQCDFVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5S/c1-2-28-23(37)31-19-8-13(21-30-18(11-38-21)24(25,26)27)15(9-29-19)12-3-4-17-14(7-12)20(34)16(22(35)36)10-32(17)5-6-33/h3-4,7-11,33H,2,5-6H2,1H3,(H,35,36)(H2,28,29,31,37).
What are the key properties of 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid?
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 547.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59416025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).