ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate

C16H19N3O4S — CID 3242467

IUPACethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C16H19N3O4S/c1-2-23-15(21)18-9-7-17(8-10-18)14(20)11-19-12-5-3-4-6-13(12)24-16(19)22/h3-6H,2,7-11H2,1H3
InChIKeyFSUBNPNHOSJHQD-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.36
Rot. Bonds3

About ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 3242467) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID3242467
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Nameethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1
InChIInChI=1S/C16H19N3O4S/c1-2-23-15(21)18-9-7-17(8-10-18)14(20)11-19-12-5-3-4-6-13(12)24-16(19)22/h3-6H,2,7-11H2,1H3
InChIKeyFSUBNPNHOSJHQD-UHFFFAOYSA-N
XLogP1.36
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate (CID 3242467) is ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2c(=O)sc3ccccc32)CC1.
What is the InChIKey of ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is FSUBNPNHOSJHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-2-23-15(21)18-9-7-17(8-10-18)14(20)11-19-12-5-3-4-6-13(12)24-16(19)22/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3242467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).