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

C11H12ClN3O3S2 — CID 170987769

IUPAC5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2sc([S@@](=O)[C@@H]3CCNC3)nc2c1
InChIInChI=1S/C11H11N3O3S2.ClH/c15-14(16)7-1-2-10-9(5-7)13-11(18-10)19(17)8-3-4-12-6-8;/h1-2,5,8,12H,3-4,6H2;1H/t8-,19+;/m1./s1
InChIKeySPCYEAUKVVLCCC-OZXQFPOCSA-N
MW333.82 g/mol
LogP2.10
Rot. Bonds3

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

5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride (PubChem CID 170987769) has the molecular formula C11H12ClN3O3S2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
PubChem CID170987769
Molecular FormulaC11H12ClN3O3S2
Molecular Weight333.82 g/mol
Exact Mass333.00
IUPAC Name5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2sc([S@@](=O)[C@@H]3CCNC3)nc2c1
InChIInChI=1S/C11H11N3O3S2.ClH/c15-14(16)7-1-2-10-9(5-7)13-11(18-10)19(17)8-3-4-12-6-8;/h1-2,5,8,12H,3-4,6H2;1H/t8-,19+;/m1./s1
InChIKeySPCYEAUKVVLCCC-OZXQFPOCSA-N
XLogP2.10
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride (CID 170987769) is 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2sc([S@@](=O)[C@@H]3CCNC3)nc2c1.
What is the InChIKey of 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride?
The InChIKey is SPCYEAUKVVLCCC-OZXQFPOCSA-N. The full InChI is InChI=1S/C11H11N3O3S2.ClH/c15-14(16)7-1-2-10-9(5-7)13-11(18-10)19(17)8-3-4-12-6-8;/h1-2,5,8,12H,3-4,6H2;1H/t8-,19+;/m1./s1.
What are the key properties of 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride?
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 170987769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).