1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one

C20H20N4O3S — CID 51328959

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H20N4O3S/c25-19(11-12-21-14-6-1-3-8-16(14)24(26)27)23-13-5-9-17(23)20-22-15-7-2-4-10-18(15)28-20/h1-4,6-8,10,17,21H,5,9,11-13H2
InChIKeyCEUAEOMQKQYZCE-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.37
Rot. Bonds6

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one (PubChem CID 51328959) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
PubChem CID51328959
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H20N4O3S/c25-19(11-12-21-14-6-1-3-8-16(14)24(26)27)23-13-5-9-17(23)20-22-15-7-2-4-10-18(15)28-20/h1-4,6-8,10,17,21H,5,9,11-13H2
InChIKeyCEUAEOMQKQYZCE-UHFFFAOYSA-N
XLogP4.37
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.37
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-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 47802373
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 87011101
(2R)-N,N-dimethyl-1-[3-(2-nitroanilino)propanoyl]pyrrolidine-2-carboxamide
CID 95312226
1-[3-(2-nitroanilino)propanoyl]piperidine-2-carboxylic acid
CID 119175826
4-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-cycloheptyl-4-oxobutanamide
CID 28916671
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 55329164
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 112789722

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one (CID 51328959) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one is O=C(CCNc1ccccc1[N+](=O)[O-])N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one?
The InChIKey is CEUAEOMQKQYZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c25-19(11-12-21-14-6-1-3-8-16(14)24(26)27)23-13-5-9-17(23)20-22-15-7-2-4-10-18(15)28-20/h1-4,6-8,10,17,21H,5,9,11-13H2.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one has a molecular weight of 396.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one is sourced from PubChem (CID 51328959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).