[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C19H17ClN2O5S2 — CID 42447761

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)s1
InChIInChI=1S/C19H17ClN2O5S2/c20-17-6-5-15(28-17)14(23)11-27-19(24)12-7-9-22(10-8-12)18-13-3-1-2-4-16(13)29(25,26)21-18/h1-6,12H,7-11H2
InChIKeyHTDVCRWMODLPEQ-UHFFFAOYSA-N
MW452.94 g/mol
LogP2.99
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 42447761) has the molecular formula C19H17ClN2O5S2 and a molecular weight of 452.94 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID42447761
Molecular FormulaC19H17ClN2O5S2
Molecular Weight452.94 g/mol
Exact Mass452.03
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)s1
InChIInChI=1S/C19H17ClN2O5S2/c20-17-6-5-15(28-17)14(23)11-27-19(24)12-7-9-22(10-8-12)18-13-3-1-2-4-16(13)29(25,26)21-18/h1-6,12H,7-11H2
InChIKeyHTDVCRWMODLPEQ-UHFFFAOYSA-N
XLogP2.99
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42447697
(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 56528153
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7428974
(2-methyl-1,3-thiazol-4-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7683767
[2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42986921
3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 71954237
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 24647834
3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 56583711
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
CID 8519788
(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 43038937
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
N-(2-chlorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 26574894

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 42447761) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is O=C(COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is HTDVCRWMODLPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5S2/c20-17-6-5-15(28-17)14(23)11-27-19(24)12-7-9-22(10-8-12)18-13-3-1-2-4-16(13)29(25,26)21-18/h1-6,12H,7-11H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 42447761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).