2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid

C17H11FN4O3S — CID 164572030

IUPAC2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCNC(=O)c1ccc(-c2nc3sc4cc(C(=O)O)ccc4n3n2)c(F)c1
InChIInChI=1S/C17H11FN4O3S/c1-19-15(23)8-2-4-10(11(18)6-8)14-20-17-22(21-14)12-5-3-9(16(24)25)7-13(12)26-17/h2-7H,1H3,(H,19,23)(H,24,25)
InChIKeyOSQAWXZDTGAKDH-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.81
Rot. Bonds3

About 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid

2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 164572030) has the molecular formula C17H11FN4O3S and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID164572030
Molecular FormulaC17H11FN4O3S
Molecular Weight370.37 g/mol
Exact Mass370.05
IUPAC Name2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCNC(=O)c1ccc(-c2nc3sc4cc(C(=O)O)ccc4n3n2)c(F)c1
InChIInChI=1S/C17H11FN4O3S/c1-19-15(23)8-2-4-10(11(18)6-8)14-20-17-22(21-14)12-5-3-9(16(24)25)7-13(12)26-17/h2-7H,1H3,(H,19,23)(H,24,25)
InChIKeyOSQAWXZDTGAKDH-UHFFFAOYSA-N
XLogP2.81
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571788
2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 175929069
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
CID 166039236
N-methyl-4-[6-(5-piperidin-1-ylpentanoyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167600301
2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carbaldehyde
CID 167163321
4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluoro-N-methylbenzamide
CID 167633099
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide;pyrrolidine
CID 164571932
ethyl 2-[2-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylate
CID 164571896
1-[2-[4-(aminomethyl)-2-fluorophenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazol-6-yl]-5-(4-fluoropiperidin-1-yl)pentan-1-one
CID 167536288
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 170717707
2-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164572066

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid (CID 164572030) is 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid is CNC(=O)c1ccc(-c2nc3sc4cc(C(=O)O)ccc4n3n2)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is OSQAWXZDTGAKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O3S/c1-19-15(23)8-2-4-10(11(18)6-8)14-20-17-22(21-14)12-5-3-9(16(24)25)7-13(12)26-17/h2-7H,1H3,(H,19,23)(H,24,25).
What are the key properties of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid?
2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 164572030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).