5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride

C12H14ClN3O2S2 — CID 71636191

IUPAC5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2sc(SCC3CCCN3)nc2c1
InChIInChI=1S/C12H13N3O2S2.ClH/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)18-7-8-2-1-5-13-8;/h3-4,6,8,13H,1-2,5,7H2;1H
InChIKeyUIJGMIBQIKCDJW-UHFFFAOYSA-N
MW331.85 g/mol
LogP3.47
Rot. Bonds4

About 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride

5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride (PubChem CID 71636191) has the molecular formula C12H14ClN3O2S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
PubChem CID71636191
Molecular FormulaC12H14ClN3O2S2
Molecular Weight331.85 g/mol
Exact Mass331.02
IUPAC Name5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2sc(SCC3CCCN3)nc2c1
InChIInChI=1S/C12H13N3O2S2.ClH/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)18-7-8-2-1-5-13-8;/h3-4,6,8,13H,1-2,5,7H2;1H
InChIKeyUIJGMIBQIKCDJW-UHFFFAOYSA-N
XLogP3.47
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 53.47
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-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178097
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-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]pyridine
CID 97177883
5-nitro-2-(piperidin-2-ylmethylsulfanyl)pyridine;hydrochloride
CID 71635756
tert-butyl 3-[(5-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71302760
6-nitro-N-(pyrrolidin-2-ylmethyl)quinoxalin-2-amine;hydrochloride
CID 71635780
5-nitro-2-piperidin-4-yl-1,3-benzothiazole
CID 142902771
6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline
CID 97178131

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride?
The IUPAC name of 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride (CID 71636191) is 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2sc(SCC3CCCN3)nc2c1.
What is the InChIKey of 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride?
The InChIKey is UIJGMIBQIKCDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2.ClH/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)18-7-8-2-1-5-13-8;/h3-4,6,8,13H,1-2,5,7H2;1H.
What are the key properties of 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride?
5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 71636191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).