2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone

C20H21N3O3S — CID 135884004

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2CCCN2C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O3S/c1-14-8-10-15(11-9-14)17-6-4-12-23(17)19(24)13-21-20-16-5-2-3-7-18(16)27(25,26)22-20/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,21,22)
InChIKeyHRZFLSPORLEPOE-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.40
Rot. Bonds3

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 135884004) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID135884004
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2CCCN2C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O3S/c1-14-8-10-15(11-9-14)17-6-4-12-23(17)19(24)13-21-20-16-5-2-3-7-18(16)27(25,26)22-20/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,21,22)
InChIKeyHRZFLSPORLEPOE-UHFFFAOYSA-N
XLogP2.40
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766527
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766524
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexan-1-one
CID 137317923
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 136558389
2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid
CID 176933057
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417
3-amino-1-[2-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119704820
1-[2-(4-methylphenyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 50747412
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596360
N-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone (CID 135884004) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C2CCCN2C(=O)C/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is HRZFLSPORLEPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-14-8-10-15(11-9-14)17-6-4-12-23(17)19(24)13-21-20-16-5-2-3-7-18(16)27(25,26)22-20/h2-3,5,7-11,17H,4,6,12-13H2,1H3,(H,21,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 383.47 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(4-methylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 135884004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).