3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

C12H13FN2O2S2 — CID 80519008

IUPAC3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc3cc(F)ccc3s2)C1
InChIInChI=1S/C12H13FN2O2S2/c13-8-1-2-11-10(5-8)15-12(18-11)6-9-7-19(16,17)4-3-14-9/h1-2,5,9,14H,3-4,6-7H2
InChIKeyLJBPGBYRKGFMNT-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.36
Rot. Bonds2

About 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide

3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 80519008) has the molecular formula C12H13FN2O2S2 and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID80519008
Molecular FormulaC12H13FN2O2S2
Molecular Weight300.38 g/mol
Exact Mass300.04
IUPAC Name3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCNC(Cc2nc3cc(F)ccc3s2)C1
InChIInChI=1S/C12H13FN2O2S2/c13-8-1-2-11-10(5-8)15-12(18-11)6-9-7-19(16,17)4-3-14-9/h1-2,5,9,14H,3-4,6-7H2
InChIKeyLJBPGBYRKGFMNT-UHFFFAOYSA-N
XLogP1.36
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide (CID 80519008) is 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCNC(Cc2nc3cc(F)ccc3s2)C1.
What is the InChIKey of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is LJBPGBYRKGFMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S2/c13-8-1-2-11-10(5-8)15-12(18-11)6-9-7-19(16,17)4-3-14-9/h1-2,5,9,14H,3-4,6-7H2.
What are the key properties of 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide?
3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 300.38 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,3-benzothiazol-2-yl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 80519008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).