4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C18H12F3N3O4S — CID 87187000

IUPAC4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(OC(F)(F)F)cc2s1.O=C(O)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C10H7NO3.C8H5F3N2OS/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9;9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-5H,(H,11,12)(H,13,14);1-3H,(H2,12,13)
InChIKeyMAQNFFMMBQWMCF-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.00
Rot. Bonds2

About 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 87187000) has the molecular formula C18H12F3N3O4S and a molecular weight of 423.37 g/mol. Its IUPAC name is 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID87187000
Molecular FormulaC18H12F3N3O4S
Molecular Weight423.37 g/mol
Exact Mass423.05
IUPAC Name4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(OC(F)(F)F)cc2s1.O=C(O)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C10H7NO3.C8H5F3N2OS/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9;9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-5H,(H,11,12)(H,13,14);1-3H,(H2,12,13)
InChIKeyMAQNFFMMBQWMCF-UHFFFAOYSA-N
XLogP4.00
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 87187000) is 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is Nc1nc2ccc(OC(F)(F)F)cc2s1.O=C(O)c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is MAQNFFMMBQWMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3.C8H5F3N2OS/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9;9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-5H,(H,11,12)(H,13,14);1-3H,(H2,12,13).
What are the key properties of 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 423.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1H-quinoline-2-carboxylic acid;6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87187000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).