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

C12H13N3O3S — CID 71635992

IUPAC5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(OCC3CCNC3)nc2c1
InChIInChI=1S/C12H13N3O3S/c16-15(17)9-1-2-11-10(5-9)14-12(19-11)18-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyFPSLFULUBIEEIP-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.19
Rot. Bonds4

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

5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole (PubChem CID 71635992) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
PubChem CID71635992
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2sc(OCC3CCNC3)nc2c1
InChIInChI=1S/C12H13N3O3S/c16-15(17)9-1-2-11-10(5-9)14-12(19-11)18-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2
InChIKeyFPSLFULUBIEEIP-UHFFFAOYSA-N
XLogP2.19
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.19
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-[3-[(3S)-piperidin-3-yl]propoxy]-1,3-benzothiazole
CID 97177956
5-nitro-2-[[(2S)-pyrrolidin-2-yl]methoxy]-1,3-benzothiazole
CID 97177944
2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 62372647
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
5-nitro-2-piperidin-4-yl-1,3-benzothiazole
CID 142902771
5-nitro-2-(piperidin-4-ylmethylsulfanyl)-1,3-benzothiazole;hydrochloride
CID 71636197
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178100
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfonyl]-1,3-benzothiazole
CID 97178062
6-nitro-4-(pyrrolidin-3-ylmethoxy)quinazoline
CID 64588096

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole?
The IUPAC name of 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole (CID 71635992) is 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole.
What is the SMILES notation for 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole?
The canonical SMILES for 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole is O=[N+]([O-])c1ccc2sc(OCC3CCNC3)nc2c1.
What is the InChIKey of 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole?
The InChIKey is FPSLFULUBIEEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-15(17)9-1-2-11-10(5-9)14-12(19-11)18-7-8-3-4-13-6-8/h1-2,5,8,13H,3-4,6-7H2.
What are the key properties of 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole?
5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole has a molecular weight of 279.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole is sourced from PubChem (CID 71635992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).