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

C12H13N3O3S2 — CID 97178091

IUPAC5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc([S@](=O)C[C@H]3CCNC3)nc2c1
InChIInChI=1S/C12H13N3O3S2/c16-15(17)9-1-2-11-10(5-9)14-12(19-11)20(18)7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2/t8-,20+/m0/s1
InChIKeyJQJGLVJWTOUVQB-FFVOIRBGSA-N
MW311.39 g/mol
LogP1.92
Rot. Bonds4

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

5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole (PubChem CID 97178091) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
PubChem CID97178091
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc([S@](=O)C[C@H]3CCNC3)nc2c1
InChIInChI=1S/C12H13N3O3S2/c16-15(17)9-1-2-11-10(5-9)14-12(19-11)20(18)7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2/t8-,20+/m0/s1
InChIKeyJQJGLVJWTOUVQB-FFVOIRBGSA-N
XLogP1.92
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 ≤ 51.92
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-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178081
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
2-[(S)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97166415
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
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
CID 97177995
5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636197
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]-1,3-benzothiazole
CID 97178062

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole?
The IUPAC name of 5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole (CID 97178091) is 5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole.
What is the SMILES notation for 5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole?
The canonical SMILES for 5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc([S@](=O)C[C@H]3CCNC3)nc2c1.
What is the InChIKey of 5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole?
The InChIKey is JQJGLVJWTOUVQB-FFVOIRBGSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c16-15(17)9-1-2-11-10(5-9)14-12(19-11)20(18)7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2/t8-,20+/m0/s1.
What are the key properties of 5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole?
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole has a molecular weight of 311.39 g/mol, XLogP of 1.92, 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)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole is sourced from PubChem (CID 97178091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).