1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone

C19H17N3O3S2 — CID 51143357

IUPAC1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H17N3O3S2/c23-18(12-26-14-9-7-13(8-10-14)22(24)25)21-11-3-5-16(21)19-20-15-4-1-2-6-17(15)27-19/h1-2,4,6-10,16H,3,5,11-12H2
InChIKeyWICNIHHJNIHWQC-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.66
Rot. Bonds5

About 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (PubChem CID 51143357) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
PubChem CID51143357
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H17N3O3S2/c23-18(12-26-14-9-7-13(8-10-14)22(24)25)21-11-3-5-16(21)19-20-15-4-1-2-6-17(15)27-19/h1-2,4,6-10,16H,3,5,11-12H2
InChIKeyWICNIHHJNIHWQC-UHFFFAOYSA-N
XLogP4.66
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
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

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 41137654
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
CID 55329164
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3-nitropyrazol-1-yl)ethanone
CID 87011101
2-(4-nitrophenyl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51152877
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanone
CID 41169057
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 87024156
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 51328959
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylethanone
CID 17412105

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone (CID 51143357) is 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone is O=C(CSc1ccc([N+](=O)[O-])cc1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
The InChIKey is WICNIHHJNIHWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c23-18(12-26-14-9-7-13(8-10-14)22(24)25)21-11-3-5-16(21)19-20-15-4-1-2-6-17(15)27-19/h1-2,4,6-10,16H,3,5,11-12H2.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone?
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone has a molecular weight of 399.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 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]-2-(4-nitrophenyl)sulfanylethanone is sourced from PubChem (CID 51143357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).