2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone

C15H10FNO3S2 — CID 42646384

IUPAC2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
SMILESO=C(c1ccccc1)C(F)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H10FNO3S2/c16-14(13(18)10-6-2-1-3-7-10)22(19,20)15-17-11-8-4-5-9-12(11)21-15/h1-9,14H
InChIKeyQBIGGOYWVLFBGL-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.25
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone

2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone (PubChem CID 42646384) has the molecular formula C15H10FNO3S2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
PubChem CID42646384
Molecular FormulaC15H10FNO3S2
Molecular Weight335.38 g/mol
Exact Mass335.01
IUPAC Name2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
SMILESO=C(c1ccccc1)C(F)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H10FNO3S2/c16-14(13(18)10-6-2-1-3-7-10)22(19,20)15-17-11-8-4-5-9-12(11)21-15/h1-9,14H
InChIKeyQBIGGOYWVLFBGL-UHFFFAOYSA-N
XLogP3.25
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[(Z)-2-(benzenesulfonyl)ethenyl]sulfonyl-1,3-benzothiazole
CID 155105423
(2S)-2-amino-4-(1,3-benzothiazol-2-ylsulfonyl)-4,4-difluorobutanoic acid
CID 166951372
N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
CID 44604973
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
CID 44604971
ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
CID 44605180
3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
CID 46206407
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone (CID 42646384) is 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone is O=C(c1ccccc1)C(F)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone?
The InChIKey is QBIGGOYWVLFBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO3S2/c16-14(13(18)10-6-2-1-3-7-10)22(19,20)15-17-11-8-4-5-9-12(11)21-15/h1-9,14H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone?
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone has a molecular weight of 335.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone is sourced from PubChem (CID 42646384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).