2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

C15H10FN3O4S — CID 167984871

IUPAC2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1Cc1nc2c(F)cccc2o1
InChIInChI=1S/C15H10FN3O4S/c16-9-4-3-6-11-14(9)18-13(23-11)8-19-15(20)17-10-5-1-2-7-12(10)24(19,21)22/h1-7H,8H2,(H,17,20)
InChIKeyMPHXWRIPUBOUQF-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.70
Rot. Bonds2

About 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one

2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 167984871) has the molecular formula C15H10FN3O4S and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID167984871
Molecular FormulaC15H10FN3O4S
Molecular Weight347.33 g/mol
Exact Mass347.04
IUPAC Name2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccccc2S(=O)(=O)N1Cc1nc2c(F)cccc2o1
InChIInChI=1S/C15H10FN3O4S/c16-9-4-3-6-11-14(9)18-13(23-11)8-19-15(20)17-10-5-1-2-7-12(10)24(19,21)22/h1-7H,8H2,(H,17,20)
InChIKeyMPHXWRIPUBOUQF-UHFFFAOYSA-N
XLogP2.70
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Related Compounds

4-(Phenylsulfonyl)-2-(piperazin-1-yl)benzo[d]oxazole
CID 24784066
4-(3-Fluorophenylsulfonyl)-2-(piperazin-1-yl)benzo[d]oxazole
CID 24784069
4-(4-Fluorophenylsulfonyl)-2-(piperazin-1-yl)benzo[d]oxazole
CID 24784321
3-(1,3-benzoxazol-2-ylmethylamino)-6-methyl-5-methylsulfonyl-1H-pyridin-2-one
CID 454435
4-(1,3-benzoxazol-2-yl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 1430631
2-{[4-(4-Fluorobenzenesulfonyl)piperazin-1-YL]methyl}-6-methyl-1,3-benzoxazole
CID 16027974
N-(2-fluorophenyl)-2-[(5-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 2548051
2-[4-(4-Ethoxyphenyl)sulfonylpiperazin-1-yl]-1,3-benzoxazole
CID 17526257
N-[(E)-1-(1,3-benzoxazol-2-yl)ethylideneamino]benzenesulfonamide
CID 156022257
2-{1-[(2-Fluorophenyl)sulfonyl]-4-piperidinyl}-1,3-benzoxazole
CID 1430697
2-{4-[(4-Fluorophenyl)sulfonyl]piperazin-1-yl}-1,3-benzoxazole
CID 1520622
2-[1-(Benzenesulfonyl)piperidin-4-yl]-1,3-benzoxazole
CID 1430226

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one (CID 167984871) is 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2ccccc2S(=O)(=O)N1Cc1nc2c(F)cccc2o1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is MPHXWRIPUBOUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O4S/c16-9-4-3-6-11-14(9)18-13(23-11)8-19-15(20)17-10-5-1-2-7-12(10)24(19,21)22/h1-7H,8H2,(H,17,20).
What are the key properties of 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 347.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 167984871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).