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

C21H18FN3O3S — CID 54699020

IUPAC1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILESCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C21H18FN3O3S/c1-2-3-10-25-15-7-5-4-6-13(15)18(26)17(20(25)28)19(27)24-21-23-14-9-8-12(22)11-16(14)29-21/h4-9,11,26H,2-3,10H2,1H3,(H,23,24,27)
InChIKeyTXVFYXIIVSHGBJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.51
Rot. Bonds5

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

1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide (PubChem CID 54699020) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide
PubChem CID54699020
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide
SMILESCCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21
InChIInChI=1S/C21H18FN3O3S/c1-2-3-10-25-15-7-5-4-6-13(15)18(26)17(20(25)28)19(27)24-21-23-14-9-8-12(22)11-16(14)29-21/h4-9,11,26H,2-3,10H2,1H3,(H,23,24,27)
InChIKeyTXVFYXIIVSHGBJ-UHFFFAOYSA-N
XLogP4.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-1-(3-methylbutyl)-2-oxoquinoline-3-carboxamide
CID 54680225
N-(4-fluorophenyl)-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54680778
N-(1,3-benzothiazol-2-yl)-1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54712910
1-heptyl-4-hydroxy-2-oxo-N-(1,3-thiazol-2-yl)quinoline-3-carboxamide
CID 89188317
1-butyl-4-hydroxy-N-(2-methoxyphenyl)-2-oxoquinoline-3-carboxamide
CID 54676325
N-(4,6-dimethyl-2-pyridinyl)-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54679528
1-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54708137
1-butyl-4-hydroxy-N-(3-methyl-2-pyridinyl)-2-oxoquinoline-3-carboxamide
CID 54676094
2-butoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 18854016
1-butyl-N-(2,3-dimethylphenyl)-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54678835
4-hydroxy-N-(3-methylphenyl)-2-oxo-1-pentylquinoline-3-carboxamide
CID 54678423
N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide?
The IUPAC name of 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide (CID 54699020) is 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide is CCCCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21.
What is the InChIKey of 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide?
The InChIKey is TXVFYXIIVSHGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-2-3-10-25-15-7-5-4-6-13(15)18(26)17(20(25)28)19(27)24-21-23-14-9-8-12(22)11-16(14)29-21/h4-9,11,26H,2-3,10H2,1H3,(H,23,24,27).
What are the key properties of 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide?
1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-hydroxy-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54699020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).