2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole

C13H15N3O3S — CID 62347924

IUPAC2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole
SMILESCc1nc2cc(OCC3CCCN3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O3S/c1-8-15-10-5-12(19-7-9-3-2-4-14-9)11(16(17)18)6-13(10)20-8/h5-6,9,14H,2-4,7H2,1H3
InChIKeyBJMGPMUUMLXRJQ-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.64
Rot. Bonds4

About 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole

2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole (PubChem CID 62347924) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole
PubChem CID62347924
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole
SMILESCc1nc2cc(OCC3CCCN3)c([N+](=O)[O-])cc2s1
InChIInChI=1S/C13H15N3O3S/c1-8-15-10-5-12(19-7-9-3-2-4-14-9)11(16(17)18)6-13(10)20-8/h5-6,9,14H,2-4,7H2,1H3
InChIKeyBJMGPMUUMLXRJQ-UHFFFAOYSA-N
XLogP2.64
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.64
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

2-methyl-6-nitro-5-(piperidin-2-ylmethoxy)-1,3-benzothiazole
CID 62349023
6-methyl-3-nitro-2-(pyrrolidin-2-ylmethoxy)pyridine
CID 81137313
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine
CID 66099909
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
5-nitro-2-[[(2S)-pyrrolidin-2-yl]methoxy]-1,3-benzothiazole
CID 97177944
2,3-bis[[(2S)-azetidin-2-yl]methoxy]-6-methyl-5-nitropyridine
CID 54127917
N-(cyclobutylmethyl)-2-methyl-6-nitro-1,3-benzothiazol-5-amine
CID 43450544
7-nitro-6-(pyrrolidin-2-ylmethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 62348479
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole (CID 62347924) is 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole is Cc1nc2cc(OCC3CCCN3)c([N+](=O)[O-])cc2s1.
What is the InChIKey of 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole?
The InChIKey is BJMGPMUUMLXRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8-15-10-5-12(19-7-9-3-2-4-14-9)11(16(17)18)6-13(10)20-8/h5-6,9,14H,2-4,7H2,1H3.
What are the key properties of 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole?
2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole has a molecular weight of 293.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole is sourced from PubChem (CID 62347924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).