2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C15H12FNO4S — CID 7382227

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C15H12FNO4S/c1-21-13-7-6-10(8-12(13)16)9-17-15(18)11-4-2-3-5-14(11)22(17,19)20/h2-8H,9H2,1H3
InChIKeyHNVLQYZCEMGLIW-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.18
Rot. Bonds3

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 7382227) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID7382227
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1F
InChIInChI=1S/C15H12FNO4S/c1-21-13-7-6-10(8-12(13)16)9-17-15(18)11-4-2-3-5-14(11)22(17,19)20/h2-8H,9H2,1H3
InChIKeyHNVLQYZCEMGLIW-UHFFFAOYSA-N
XLogP2.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 7382227) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is HNVLQYZCEMGLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c1-21-13-7-6-10(8-12(13)16)9-17-15(18)11-4-2-3-5-14(11)22(17,19)20/h2-8H,9H2,1H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 321.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 7382227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).