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

C13H15N3O2S2 — CID 97178100

IUPAC5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(SC[C@@H]3CCCNC3)nc2c1
InChIInChI=1S/C13H15N3O2S2/c17-16(18)10-3-4-12-11(6-10)15-13(20-12)19-8-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7-8H2/t9-/m1/s1
InChIKeyKLGKYRFJXWLWQM-SECBINFHSA-N
MW309.42 g/mol
LogP3.30
Rot. Bonds4

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

5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole (PubChem CID 97178100) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
PubChem CID97178100
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(SC[C@@H]3CCCNC3)nc2c1
InChIInChI=1S/C13H15N3O2S2/c17-16(18)10-3-4-12-11(6-10)15-13(20-12)19-8-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7-8H2/t9-/m1/s1
InChIKeyKLGKYRFJXWLWQM-SECBINFHSA-N
XLogP3.30
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 ≤ 53.30
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-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636197
5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636191
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]-1,3-benzothiazole
CID 97178062
5-nitro-2-(piperidin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 71636190
5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178097
N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline
CID 97178149
5-nitro-2-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole
CID 97177956
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
5-nitro-2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97178071
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole (CID 97178100) is 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(SC[C@@H]3CCCNC3)nc2c1.
What is the InChIKey of 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole?
The InChIKey is KLGKYRFJXWLWQM-SECBINFHSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c17-16(18)10-3-4-12-11(6-10)15-13(20-12)19-8-9-2-1-5-14-7-9/h3-4,6,9,14H,1-2,5,7-8H2/t9-/m1/s1.
What are the key properties of 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole?
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole has a molecular weight of 309.42 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 97178100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).