5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride

C11H13ClN4O2S — CID 71635955

IUPAC5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2sc(N[C@H]3CCNC3)nc2c1
InChIInChI=1S/C11H12N4O2S.ClH/c16-15(17)8-1-2-10-9(5-8)14-11(18-10)13-7-3-4-12-6-7;/h1-2,5,7,12H,3-4,6H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyDBPPNLQDTPJKMM-FJXQXJEOSA-N
MW300.77 g/mol
LogP2.40
Rot. Bonds3

About 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride

5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride (PubChem CID 71635955) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
PubChem CID71635955
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC Name5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2sc(N[C@H]3CCNC3)nc2c1
InChIInChI=1S/C11H12N4O2S.ClH/c16-15(17)8-1-2-10-9(5-8)14-11(18-10)13-7-3-4-12-6-7;/h1-2,5,7,12H,3-4,6H2,(H,13,14);1H/t7-;/m0./s1
InChIKeyDBPPNLQDTPJKMM-FJXQXJEOSA-N
XLogP2.40
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.40
H-Bond Donors ≤ 52
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-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71635770
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
5-nitro-2-piperidin-4-yl-1,3-benzothiazole
CID 142902771
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
2-(2-methylpiperazin-1-yl)-5-nitro-1,3-benzothiazole;hydrochloride
CID 71639524
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
tert-butyl (3S)-3-[(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629243
5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636197
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

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The IUPAC name of 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride (CID 71635955) is 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The canonical SMILES for 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc2sc(N[C@H]3CCNC3)nc2c1.
What is the InChIKey of 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride?
The InChIKey is DBPPNLQDTPJKMM-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H12N4O2S.ClH/c16-15(17)8-1-2-10-9(5-8)14-11(18-10)13-7-3-4-12-6-7;/h1-2,5,7,12H,3-4,6H2,(H,13,14);1H/t7-;/m0./s1.
What are the key properties of 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride?
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride has a molecular weight of 300.77 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride is sourced from PubChem (CID 71635955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).