2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C14H11FN2O3S — CID 115980091

IUPAC2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1cc(F)cc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C14H11FN2O3S/c15-10-5-9(6-11(16)7-10)8-17-14(18)12-3-1-2-4-13(12)21(17,19)20/h1-7H,8,16H2
InChIKeyKMKSGAPOZVSYRU-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.75
Rot. Bonds2

About 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 115980091) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID115980091
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESNc1cc(F)cc(CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C14H11FN2O3S/c15-10-5-9(6-11(16)7-10)8-17-14(18)12-3-1-2-4-13(12)21(17,19)20/h1-7H,8,16H2
InChIKeyKMKSGAPOZVSYRU-UHFFFAOYSA-N
XLogP1.75
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2952737
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1399911
2-(aminomethyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 54531950
2-[(5-fluoro-2-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8708928
3-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]-5-fluoroaniline
CID 107342585
2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 71920694
2-[(5-aminothiadiazol-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 55044535
2-[[4-(methylamino)-2-pyridinyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 79244517
tert-butyl 4-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzoate
CID 118707404
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815174
N-(3-fluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 892331
1,1-dioxo-2-[(4-oxo-1H-quinolin-2-yl)methyl]-1,2-benzothiazol-3-one
CID 167969976

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 115980091) is 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is Nc1cc(F)cc(CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is KMKSGAPOZVSYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c15-10-5-9(6-11(16)7-10)8-17-14(18)12-3-1-2-4-13(12)21(17,19)20/h1-7H,8,16H2.
What are the key properties of 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 306.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-fluorophenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 115980091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).