7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid

C23H19F3N4O3S — CID 44564559

IUPAC7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)c(N3CCN(c4nc5ccccc5s4)CC3)cc21
InChIInChI=1S/C23H19F3N4O3S/c1-28-12-14(21(32)33)20(31)13-10-15(23(24,25)26)18(11-17(13)28)29-6-8-30(9-7-29)22-27-16-4-2-3-5-19(16)34-22/h2-5,10-12H,6-9H2,1H3,(H,32,33)
InChIKeyCJGNAMCBTSCFDM-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.19
Rot. Bonds3

About 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid

7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 44564559) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID44564559
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)c(N3CCN(c4nc5ccccc5s4)CC3)cc21
InChIInChI=1S/C23H19F3N4O3S/c1-28-12-14(21(32)33)20(31)13-10-15(23(24,25)26)18(11-17(13)28)29-6-8-30(9-7-29)22-27-16-4-2-3-5-19(16)34-22/h2-5,10-12H,6-9H2,1H3,(H,32,33)
InChIKeyCJGNAMCBTSCFDM-UHFFFAOYSA-N
XLogP4.19
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid (CID 44564559) is 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)c(N3CCN(c4nc5ccccc5s4)CC3)cc21.
What is the InChIKey of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is CJGNAMCBTSCFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c1-28-12-14(21(32)33)20(31)13-10-15(23(24,25)26)18(11-17(13)28)29-6-8-30(9-7-29)22-27-16-4-2-3-5-19(16)34-22/h2-5,10-12H,6-9H2,1H3,(H,32,33).
What are the key properties of 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid?
7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 488.49 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 44564559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).