1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol

C20H21N3O4S — CID 78814651

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CN2CCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C20H21N3O4S/c24-15(13-27-16-6-3-5-14(11-16)23(25)26)12-22-10-4-8-18(22)20-21-17-7-1-2-9-19(17)28-20/h1-3,5-7,9,11,15,18,24H,4,8,10,12-13H2
InChIKeyGNNAINKIQVWLST-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.78
Rot. Bonds7

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (PubChem CID 78814651) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
PubChem CID78814651
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
SMILESO=[N+]([O-])c1cccc(OCC(O)CN2CCCC2c2nc3ccccc3s2)c1
InChIInChI=1S/C20H21N3O4S/c24-15(13-27-16-6-3-5-14(11-16)23(25)26)12-22-10-4-8-18(22)20-21-17-7-1-2-9-19(17)28-20/h1-3,5-7,9,11,15,18,24H,4,8,10,12-13H2
InChIKeyGNNAINKIQVWLST-UHFFFAOYSA-N
XLogP3.78
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-[4-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 55346032
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
(2S)-1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 7998318
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 9135283
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553482
(1S)-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
CID 98786253
(1R)-2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-(2,6-difluorophenyl)ethanol
CID 94380485
1-(3-nitrophenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 75830033
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 9135297
1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 111543563

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol (CID 78814651) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is O=[N+]([O-])c1cccc(OCC(O)CN2CCCC2c2nc3ccccc3s2)c1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
The InChIKey is GNNAINKIQVWLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-15(13-27-16-6-3-5-14(11-16)23(25)26)12-22-10-4-8-18(22)20-21-17-7-1-2-9-19(17)28-20/h1-3,5-7,9,11,15,18,24H,4,8,10,12-13H2.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol has a molecular weight of 399.47 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol is sourced from PubChem (CID 78814651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).