ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

C15H22N2O2S2 — CID 103595044

IUPACethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(C3CSCCN3C)nc21
InChIInChI=1S/C15H22N2O2S2/c1-3-19-15(18)10-5-4-6-12-13(10)16-14(21-12)11-9-20-8-7-17(11)2/h10-11H,3-9H2,1-2H3
InChIKeyVWNVXLAOHAGFGG-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.85
Rot. Bonds3

About ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (PubChem CID 103595044) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
PubChem CID103595044
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Nameethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
SMILESCCOC(=O)C1CCCc2sc(C3CSCCN3C)nc21
InChIInChI=1S/C15H22N2O2S2/c1-3-19-15(18)10-5-4-6-12-13(10)16-14(21-12)11-9-20-8-7-17(11)2/h10-11H,3-9H2,1-2H3
InChIKeyVWNVXLAOHAGFGG-UHFFFAOYSA-N
XLogP2.85
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The IUPAC name of ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate (CID 103595044) is ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is CCOC(=O)C1CCCc2sc(C3CSCCN3C)nc21.
What is the InChIKey of ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
The InChIKey is VWNVXLAOHAGFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-3-19-15(18)10-5-4-6-12-13(10)16-14(21-12)11-9-20-8-7-17(11)2/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate?
ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate has a molecular weight of 326.49 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylthiomorpholin-3-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 103595044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).