2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one

C18H12FN3OS — CID 25016626

IUPAC2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
SMILESO=c1c2c([nH]n1-c1nc3ccc(F)cc3s1)CCc1ccccc1-2
InChIInChI=1S/C18H12FN3OS/c19-11-6-8-13-15(9-11)24-18(20-13)22-17(23)16-12-4-2-1-3-10(12)5-7-14(16)21-22/h1-4,6,8-9,21H,5,7H2
InChIKeyACYOXNAWQOXPIB-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.68
Rot. Bonds1

About 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one

2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one (PubChem CID 25016626) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one.

Molecular Properties

Compound Name2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
PubChem CID25016626
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one
SMILESO=c1c2c([nH]n1-c1nc3ccc(F)cc3s1)CCc1ccccc1-2
InChIInChI=1S/C18H12FN3OS/c19-11-6-8-13-15(9-11)24-18(20-13)22-17(23)16-12-4-2-1-3-10(12)5-7-14(16)21-22/h1-4,6,8-9,21H,5,7H2
InChIKeyACYOXNAWQOXPIB-UHFFFAOYSA-N
XLogP3.68
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butyl-2-(6-fluoro-1,3-benzothiazol-2-yl)-5-methyl-1H-pyrazol-3-one
CID 3031318
2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 3130488
2-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)iminomethyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 1356477
3-(6-fluoro-1,3-benzothiazol-2-yl)-1-phenyl-2H-pyrido[2,3-d]pyrimidin-4-one
CID 72947678
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727663
2-(1,2-dihydroacenaphthylen-5-yl)-6-fluoro-1,3-benzothiazole
CID 91678767
3,4-dihydro-2H-quinolin-1-yl-[1-(6-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90609763
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
1-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)indeno[2,1-d]pyrazol-4-one
CID 139237479
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
N-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-(trifluoromethyl)-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 3414153

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The IUPAC name of 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one (CID 25016626) is 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one.
What is the SMILES notation for 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The canonical SMILES for 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one is O=c1c2c([nH]n1-c1nc3ccc(F)cc3s1)CCc1ccccc1-2.
What is the InChIKey of 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
The InChIKey is ACYOXNAWQOXPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3OS/c19-11-6-8-13-15(9-11)24-18(20-13)22-17(23)16-12-4-2-1-3-10(12)5-7-14(16)21-22/h1-4,6,8-9,21H,5,7H2.
What are the key properties of 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one?
2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one has a molecular weight of 337.38 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-3H-benzo[e]indazol-1-one is sourced from PubChem (CID 25016626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).