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

C18H12FN3O3S — CID 164571788

IUPAC2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c(F)c1
InChIInChI=1S/C18H12FN3O3S/c1-20-16(23)9-2-4-11(12(19)6-9)13-8-22-14-5-3-10(17(24)25)7-15(14)26-18(22)21-13/h2-8H,1H3,(H,20,23)(H,24,25)
InChIKeyXPFNJZIPUPDKQO-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.41
Rot. Bonds3

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

2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (PubChem CID 164571788) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
PubChem CID164571788
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
SMILESCNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c(F)c1
InChIInChI=1S/C18H12FN3O3S/c1-20-16(23)9-2-4-11(12(19)6-9)13-8-22-14-5-3-10(17(24)25)7-15(14)26-18(22)21-13/h2-8H,1H3,(H,20,23)(H,24,25)
InChIKeyXPFNJZIPUPDKQO-UHFFFAOYSA-N
XLogP3.41
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 175929069
N-(3-aminopropyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
CID 166039236
2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571923
4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluoro-N-methylbenzamide
CID 167633099
2-[2-fluoro-4-(methylcarbamoyl)phenyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164572030
2-(4-chlorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 20886950
tert-butyl 4-[3-fluoro-4-[6-[(1-methylpiperidin-4-yl)carbamoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]piperazine-1-carboxylate
CID 170717370
2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 164571656
2-[2-fluoro-4-(1-methylpiperazin-2-yl)phenyl]-N-(oxan-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 170717440
2-(2-fluorophenyl)-N-(3-piperidin-1-ylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571912
N-[(1R)-1-cyclopropylethyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163435
2-[4-(methylcarbamoyl)phenyl]-N-(1-propylpiperidin-4-yl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571980

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid (CID 164571788) is 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is CNC(=O)c1ccc(-c2cn3c(n2)sc2cc(C(=O)O)ccc23)c(F)c1.
What is the InChIKey of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
The InChIKey is XPFNJZIPUPDKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c1-20-16(23)9-2-4-11(12(19)6-9)13-8-22-14-5-3-10(17(24)25)7-15(14)26-18(22)21-13/h2-8H,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid?
2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid has a molecular weight of 369.38 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid is sourced from PubChem (CID 164571788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).