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

C21H18FN3O3S — CID 54683670

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)Cn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C21H18FN3O3S/c1-11(2)10-25-15-6-4-3-5-13(15)18(26)17(20(25)28)19(27)24-21-23-14-8-7-12(22)9-16(14)29-21/h3-9,11,26H,10H2,1-2H3,(H,23,24,27)
InChIKeyQHLLIWYKTGCSKN-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.36
Rot. Bonds4

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

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide (PubChem CID 54683670) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide
PubChem CID54683670
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide
SMILESCC(C)Cn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C21H18FN3O3S/c1-11(2)10-25-15-6-4-3-5-13(15)18(26)17(20(25)28)19(27)24-21-23-14-8-7-12(22)9-16(14)29-21/h3-9,11,26H,10H2,1-2H3,(H,23,24,27)
InChIKeyQHLLIWYKTGCSKN-UHFFFAOYSA-N
XLogP4.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.36
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-(2-methylpropyl)-2-oxoquinoline-3-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide (CID 54683670) is N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide is CC(C)Cn1c(=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-(2-methylpropyl)-2-oxoquinoline-3-carboxamide?
The InChIKey is QHLLIWYKTGCSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-11(2)10-25-15-6-4-3-5-13(15)18(26)17(20(25)28)19(27)24-21-23-14-8-7-12(22)9-16(14)29-21/h3-9,11,26H,10H2,1-2H3,(H,23,24,27).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(2-methylpropyl)-2-oxoquinoline-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 4.36, 4 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-(2-methylpropyl)-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54683670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).