N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine

C12H14N4O2S — CID 71641409

IUPACN-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2s1)C1CCNC1
InChIInChI=1S/C12H14N4O2S/c1-15(9-4-5-13-7-9)12-14-10-6-8(16(17)18)2-3-11(10)19-12/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyIRQXSHXDQLKUBJ-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.00
Rot. Bonds3

About N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine

N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine (PubChem CID 71641409) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
PubChem CID71641409
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
SMILESCN(c1nc2cc([N+](=O)[O-])ccc2s1)C1CCNC1
InChIInChI=1S/C12H14N4O2S/c1-15(9-4-5-13-7-9)12-14-10-6-8(16(17)18)2-3-11(10)19-12/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyIRQXSHXDQLKUBJ-UHFFFAOYSA-N
XLogP2.00
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.00
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

N-methyl-5-nitro-N-[[(3R)-piperidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 97164475
N-methyl-6-nitro-N-pyrrolidin-3-ylquinolin-2-amine
CID 63301397
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 71641407
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71641222
5-nitro-2-piperidin-4-yl-1,3-benzothiazole
CID 142902771
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
tert-butyl 3-[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647120
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzothiazol-2-amine;hydrochloride
CID 71635955
5-nitro-2-[(S)-[(3R)-pyrrolidin-3-yl]sulfinyl]-1,3-benzothiazole;hydrochloride
CID 170987769
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 71635992
5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636197

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine (CID 71641409) is N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine is CN(c1nc2cc([N+](=O)[O-])ccc2s1)C1CCNC1.
What is the InChIKey of N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine?
The InChIKey is IRQXSHXDQLKUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-15(9-4-5-13-7-9)12-14-10-6-8(16(17)18)2-3-11(10)19-12/h2-3,6,9,13H,4-5,7H2,1H3.
What are the key properties of N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine?
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine has a molecular weight of 278.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71641409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).