[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate

C20H19N3O3S — CID 2092993

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ncsc2c1
InChIInChI=1S/C20H19N3O3S/c24-19(23-10-8-22(9-11-23)16-4-2-1-3-5-16)13-26-20(25)15-6-7-17-18(12-15)27-14-21-17/h1-7,12,14H,8-11,13H2
InChIKeyHOSOLHNYKKUFGB-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.80
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 2092993) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID2092993
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ncsc2c1
InChIInChI=1S/C20H19N3O3S/c24-19(23-10-8-22(9-11-23)16-4-2-1-3-5-16)13-26-20(25)15-6-7-17-18(12-15)27-14-21-17/h1-7,12,14H,8-11,13H2
InChIKeyHOSOLHNYKKUFGB-UHFFFAOYSA-N
XLogP2.80
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(2-Methyl-1,3-benzothiazol-6-yl)-oxomethyl]amino]benzoic acid methyl ester
CID 900716
1,3-Benzothiazol-2-ylmethyl 4-aminobenzoate
CID 2128671
(2-Acetamido-2-oxoethyl) 1,3-benzothiazole-6-carboxylate
CID 2561880
[2-Oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 1,3-benzothiazole-6-carboxylate
CID 2597009
[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597030
[2-(Benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107643
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107652
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596498
[2-(5-Fluoro-2-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596575
[2-(Naphthalen-2-ylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597103
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 2597298
[1-[Cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 4007152

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate (CID 2092993) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc2ncsc2c1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is HOSOLHNYKKUFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-19(23-10-8-22(9-11-23)16-4-2-1-3-5-16)13-26-20(25)15-6-7-17-18(12-15)27-14-21-17/h1-7,12,14H,8-11,13H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2092993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).