5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole

C12H13FN2S2 — CID 66445630

IUPAC5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole
SMILESFc1ccc2sc(CC3CSCCN3)nc2c1
InChIInChI=1S/C12H13FN2S2/c13-8-1-2-11-10(5-8)15-12(17-11)6-9-7-16-4-3-14-9/h1-2,5,9,14H,3-4,6-7H2
InChIKeyYVARKBWFJPWDKM-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.68
Rot. Bonds2

About 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole

5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole (PubChem CID 66445630) has the molecular formula C12H13FN2S2 and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole
PubChem CID66445630
Molecular FormulaC12H13FN2S2
Molecular Weight268.38 g/mol
Exact Mass268.05
IUPAC Name5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole
SMILESFc1ccc2sc(CC3CSCCN3)nc2c1
InChIInChI=1S/C12H13FN2S2/c13-8-1-2-11-10(5-8)15-12(17-11)6-9-7-16-4-3-14-9/h1-2,5,9,14H,3-4,6-7H2
InChIKeyYVARKBWFJPWDKM-UHFFFAOYSA-N
XLogP2.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole (CID 66445630) is 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole is Fc1ccc2sc(CC3CSCCN3)nc2c1.
What is the InChIKey of 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole?
The InChIKey is YVARKBWFJPWDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S2/c13-8-1-2-11-10(5-8)15-12(17-11)6-9-7-16-4-3-14-9/h1-2,5,9,14H,3-4,6-7H2.
What are the key properties of 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole?
5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole has a molecular weight of 268.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(thiomorpholin-3-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 66445630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).