ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate

C16H20N2O2S2 — CID 4031806

IUPACethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cn2c(=S)sc3ccccc32)C1
InChIInChI=1S/C16H20N2O2S2/c1-2-20-15(19)12-6-5-9-17(10-12)11-18-13-7-3-4-8-14(13)22-16(18)21/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyUOAFROIWFOPEPQ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.66
Rot. Bonds4

About ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate

ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate (PubChem CID 4031806) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate
PubChem CID4031806
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Nameethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cn2c(=S)sc3ccccc32)C1
InChIInChI=1S/C16H20N2O2S2/c1-2-20-15(19)12-6-5-9-17(10-12)11-18-13-7-3-4-8-14(13)22-16(18)21/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyUOAFROIWFOPEPQ-UHFFFAOYSA-N
XLogP3.66
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl (3R)-1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560477
ethyl 1-[(1-sulfanylidene-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-2-yl)methyl]piperidine-4-carboxylate
CID 46799243
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657
ethyl (3S)-1-[(5-chlorothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 81339175
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-3-carboxylate
CID 79214896
ethyl (3R)-1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 8560715
ethyl 1-[(4-ethyl-5-sulfanylidene-3-thiophen-2-yl-1,2,4-triazol-1-yl)methyl]piperidine-3-carboxylate
CID 3472724
ethyl (3R)-1-[(3-cyano-4,6-dimethyl-2-sulfanylidene-1-pyridinyl)methyl]piperidine-3-carboxylate
CID 9169684
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate (CID 4031806) is ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cn2c(=S)sc3ccccc32)C1.
What is the InChIKey of ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate?
The InChIKey is UOAFROIWFOPEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-2-20-15(19)12-6-5-9-17(10-12)11-18-13-7-3-4-8-14(13)22-16(18)21/h3-4,7-8,12H,2,5-6,9-11H2,1H3.
What are the key properties of ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate?
ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 4031806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).