1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid

C18H11FN2O3S — CID 46188035

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2nc3ccccc3s2)c2cccc(F)c2c1=O
InChIInChI=1S/C18H11FN2O3S/c19-11-4-3-6-13-16(11)17(22)10(18(23)24)8-21(13)9-15-20-12-5-1-2-7-14(12)25-15/h1-8H,9H2,(H,23,24)
InChIKeySXENGPZDSPBEFO-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.50
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid

1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 46188035) has the molecular formula C18H11FN2O3S and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID46188035
Molecular FormulaC18H11FN2O3S
Molecular Weight354.36 g/mol
Exact Mass354.05
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESO=C(O)c1cn(Cc2nc3ccccc3s2)c2cccc(F)c2c1=O
InChIInChI=1S/C18H11FN2O3S/c19-11-4-3-6-13-16(11)17(22)10(18(23)24)8-21(13)9-15-20-12-5-1-2-7-14(12)25-15/h1-8H,9H2,(H,23,24)
InChIKeySXENGPZDSPBEFO-UHFFFAOYSA-N
XLogP3.50
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-Fluoro-4-oxo-1-[(5-thiophen-2-yl-2-pyridinyl)methyl]quinoline-3-carboxylic acid
CID 46224984
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-quinoline-3-carboxylic acid
CID 16202232
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-benzyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 90682815
7-[2-(Aminomethyl)thiazol-4-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
CID 461407
7-[4-(1,3-Benzothiazol-2-ylmethyl)piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
CID 461406
7-[3-(1,3-Benzothiazol-2-ylsulfanyl)azetidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 24851564
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-1-methyl-4-oxo-6-(trifluoromethyl)quinoline-3-carboxylic acid
CID 44564559
7-(1,3-Benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 137651010
1-Ethyl-6-fluoro-7-[4-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 168288750
2-(4-(Dimethylamino)phenyl)-6-carboxybenzothiazole
CID 4205942
7-[4-(1,3-Benzothiazol-2-yl)piperazin-1-yl]-4-oxo-1-vinyl-quinoline-3-carboxylic acid
CID 71589409
1-Amino-7-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
CID 71589412

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid (CID 46188035) is 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(Cc2nc3ccccc3s2)c2cccc(F)c2c1=O.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is SXENGPZDSPBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN2O3S/c19-11-4-3-6-13-16(11)17(22)10(18(23)24)8-21(13)9-15-20-12-5-1-2-7-14(12)25-15/h1-8H,9H2,(H,23,24).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid?
1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-5-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46188035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).