ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate

C19H20N2O4S3 — CID 3241379

IUPACethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIInChI=1S/C19H20N2O4S3/c1-2-25-19(22)13-9-11-21(12-10-13)28(23,24)17-8-7-16(26-17)18-20-14-5-3-4-6-15(14)27-18/h3-8,13H,2,9-12H2,1H3
InChIKeyPFJDENDHABSGHV-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.99
Rot. Bonds5

About ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate

ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate (PubChem CID 3241379) has the molecular formula C19H20N2O4S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
PubChem CID3241379
Molecular FormulaC19H20N2O4S3
Molecular Weight436.58 g/mol
Exact Mass436.06
IUPAC Nameethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1
InChIInChI=1S/C19H20N2O4S3/c1-2-25-19(22)13-9-11-21(12-10-13)28(23,24)17-8-7-16(26-17)18-20-14-5-3-4-6-15(14)27-18/h3-8,13H,2,9-12H2,1H3
InChIKeyPFJDENDHABSGHV-UHFFFAOYSA-N
XLogP3.99
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate (CID 3241379) is ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3nc4ccccc4s3)s2)CC1.
What is the InChIKey of ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
The InChIKey is PFJDENDHABSGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S3/c1-2-25-19(22)13-9-11-21(12-10-13)28(23,24)17-8-7-16(26-17)18-20-14-5-3-4-6-15(14)27-18/h3-8,13H,2,9-12H2,1H3.
What are the key properties of ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate?
ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3241379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).