N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide

C22H20FN3O3S — CID 54680225

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)CCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C22H20FN3O3S/c1-12(2)9-10-26-16-6-4-3-5-14(16)19(27)18(21(26)29)20(28)25-22-24-15-8-7-13(23)11-17(15)30-22/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,25,28)
InChIKeyWHLZSUABPXLNCH-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.75
Rot. Bonds5

About N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide (PubChem CID 54680225) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
PubChem CID54680225
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)CCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C22H20FN3O3S/c1-12(2)9-10-26-16-6-4-3-5-14(16)19(27)18(21(26)29)20(28)25-22-24-15-8-7-13(23)11-17(15)30-22/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,25,28)
InChIKeyWHLZSUABPXLNCH-UHFFFAOYSA-N
XLogP4.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide (CID 54680225) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide is CC(C)CCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide?
The InChIKey is WHLZSUABPXLNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-12(2)9-10-26-16-6-4-3-5-14(16)19(27)18(21(26)29)20(28)25-22-24-15-8-7-13(23)11-17(15)30-22/h3-8,11-12,27H,9-10H2,1-2H3,(H,24,25,28).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54680225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).