[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone

C18H15N3O3S — CID 51143361

IUPAC[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C18H15N3O3S/c22-18(12-5-3-6-13(11-12)21(23)24)20-10-4-8-15(20)17-19-14-7-1-2-9-16(14)25-17/h1-3,5-7,9,11,15H,4,8,10H2
InChIKeyNEXSDHNKVVEXBH-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.18
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 51143361) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID51143361
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C18H15N3O3S/c22-18(12-5-3-6-13(11-12)21(23)24)20-10-4-8-15(20)17-19-14-7-1-2-9-16(14)25-17/h1-3,5-7,9,11,15H,4,8,10H2
InChIKeyNEXSDHNKVVEXBH-UHFFFAOYSA-N
XLogP4.18
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 87024156
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 134038688
3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 41133959
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 55329362
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone (CID 51143361) is [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is NEXSDHNKVVEXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-18(12-5-3-6-13(11-12)21(23)24)20-10-4-8-15(20)17-19-14-7-1-2-9-16(14)25-17/h1-3,5-7,9,11,15H,4,8,10H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone?
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 353.40 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 51143361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).