5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole

C12H13N3O3S2 — CID 97178081

IUPAC5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc([S@](=O)C[C@@H]3CCCN3)nc2c1
InChIInChI=1S/C12H13N3O3S2/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)20(18)7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2/t8-,20+/m0/s1
InChIKeyLMYISZRPUDBFAD-FFVOIRBGSA-N
MW311.39 g/mol
LogP2.06
Rot. Bonds4

About 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole

5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole (PubChem CID 97178081) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
PubChem CID97178081
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc([S@](=O)C[C@@H]3CCCN3)nc2c1
InChIInChI=1S/C12H13N3O3S2/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)20(18)7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2/t8-,20+/m0/s1
InChIKeyLMYISZRPUDBFAD-FFVOIRBGSA-N
XLogP2.06
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.06
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-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091
5-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
2-[(S)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166293
5-nitro-2-(pyrrolidin-2-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636191
5-nitro-2-[[(2S)-pyrrolidin-2-yl]methoxy]-1,3-benzothiazole
CID 97177944
6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline
CID 97178131
5-nitro-2-[[(2R)-piperidin-2-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178097
5-nitro-2-[(R)-[(3R)-piperidin-3-yl]sulfinyl]-1,3-benzothiazole
CID 97178071
5-nitro-2-(piperidin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 71636190
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
5-nitro-2-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyridine
CID 97177866

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole?
The IUPAC name of 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole (CID 97178081) is 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole?
The canonical SMILES for 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc([S@](=O)C[C@@H]3CCCN3)nc2c1.
What is the InChIKey of 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole?
The InChIKey is LMYISZRPUDBFAD-FFVOIRBGSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c16-15(17)9-3-4-11-10(6-9)14-12(19-11)20(18)7-8-2-1-5-13-8/h3-4,6,8,13H,1-2,5,7H2/t8-,20+/m0/s1.
What are the key properties of 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole?
5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole has a molecular weight of 311.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 97178081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).