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

C20H22N4O3S — CID 135874267

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)C/N=C3\NS(=O)(=O)c4ccccc43)CC2)c1
InChIInChI=1S/C20H22N4O3S/c1-15-5-4-6-16(13-15)23-9-11-24(12-10-23)19(25)14-21-20-17-7-2-3-8-18(17)28(26,27)22-20/h2-8,13H,9-12,14H2,1H3,(H,21,22)
InChIKeyRQUGVCCHAFCLPY-UHFFFAOYSA-N
MW398.49 g/mol
LogP1.38
Rot. Bonds3

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 135874267) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID135874267
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)C/N=C3\NS(=O)(=O)c4ccccc43)CC2)c1
InChIInChI=1S/C20H22N4O3S/c1-15-5-4-6-16(13-15)23-9-11-24(12-10-23)19(25)14-21-20-17-7-2-3-8-18(17)28(26,27)22-20/h2-8,13H,9-12,14H2,1H3,(H,21,22)
InChIKeyRQUGVCCHAFCLPY-UHFFFAOYSA-N
XLogP1.38
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 135463420
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
N-(2-ethylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950439
1-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 39073649
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutanoate
CID 6950012
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766450
5-hydroxy-1-[4-(3-methylphenyl)piperazin-1-yl]pentan-1-one
CID 79199880
2-(N-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41335038
N-cyclohexyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159467
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(thian-4-yl)ethanone
CID 110854215

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 135874267) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)C/N=C3\NS(=O)(=O)c4ccccc43)CC2)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is RQUGVCCHAFCLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-15-5-4-6-16(13-15)23-9-11-24(12-10-23)19(25)14-21-20-17-7-2-3-8-18(17)28(26,27)22-20/h2-8,13H,9-12,14H2,1H3,(H,21,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 398.49 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 135874267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).