5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole

C13H15N3O2S2 — CID 97178097

IUPAC5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(SC[C@H]3CCCCN3)nc2c1
InChIInChI=1S/C13H15N3O2S2/c17-16(18)10-4-5-12-11(7-10)15-13(20-12)19-8-9-3-1-2-6-14-9/h4-5,7,9,14H,1-3,6,8H2/t9-/m1/s1
InChIKeyHDJZPSDRRAMZAQ-SECBINFHSA-N
MW309.42 g/mol
LogP3.44
Rot. Bonds4

About 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole

5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 97178097) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID97178097
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(SC[C@H]3CCCCN3)nc2c1
InChIInChI=1S/C13H15N3O2S2/c17-16(18)10-4-5-12-11(7-10)15-13(20-12)19-8-9-3-1-2-6-14-9/h4-5,7,9,14H,1-3,6,8H2/t9-/m1/s1
InChIKeyHDJZPSDRRAMZAQ-SECBINFHSA-N
XLogP3.44
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-(piperidin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 71636190
5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636191
5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636197
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178100
5-nitro-2-[[(2S)-pyrrolidin-2-yl]methoxy]-1,3-benzothiazole
CID 97177944
5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178081
5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride
CID 71635756
5-nitro-2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]pyridine
CID 97177883
tert-butyl 3-[(5-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302760
4-nitro-2-(piperidin-2-ylmethyl)phenol
CID 117344884
6-nitro-N-[[(2S)-piperidin-2-yl]methyl]quinoxalin-2-amine
CID 97177886
6-nitro-2-(2-piperidin-2-ylethoxy)quinoxaline;hydrochloride
CID 71635812

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole (CID 97178097) is 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(SC[C@H]3CCCCN3)nc2c1.
What is the InChIKey of 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is HDJZPSDRRAMZAQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c17-16(18)10-4-5-12-11(7-10)15-13(20-12)19-8-9-3-1-2-6-14-9/h4-5,7,9,14H,1-3,6,8H2/t9-/m1/s1.
What are the key properties of 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole?
5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 309.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 97178097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).