2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H10FNO3S — CID 2952737

IUPAC2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C14H10FNO3S/c15-11-5-3-4-10(8-11)9-16-14(17)12-6-1-2-7-13(12)20(16,18)19/h1-8H,9H2
InChIKeyNQZZUHFFKFLZGC-UHFFFAOYSA-N
MW291.30 g/mol
LogP2.17
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 2952737) has the molecular formula C14H10FNO3S and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID2952737
Molecular FormulaC14H10FNO3S
Molecular Weight291.30 g/mol
Exact Mass291.04
IUPAC Name2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1Cc1cccc(F)c1
InChIInChI=1S/C14H10FNO3S/c15-11-5-3-4-10(8-11)9-16-14(17)12-6-1-2-7-13(12)20(16,18)19/h1-8H,9H2
InChIKeyNQZZUHFFKFLZGC-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 115980091
2-[(5-fluoro-2-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8708928
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1399911
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331
2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 71920694
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
6-chloro-2-[[3-(dimethylamino)phenyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 167889195
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
6-benzylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 86120283
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815174
methyl 2-[(3-methylphenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 35351253
7-methyl-1,1-dioxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-one
CID 166370388

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 2952737) is 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is NQZZUHFFKFLZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO3S/c15-11-5-3-4-10(8-11)9-16-14(17)12-6-1-2-7-13(12)20(16,18)19/h1-8H,9H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 291.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 2952737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).