1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one

C15H16N2O3S2 — CID 2562775

IUPAC1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
SMILESCCOc1ccc2nc(SCC(=O)N3CCCC3=O)sc2c1
InChIInChI=1S/C15H16N2O3S2/c1-2-20-10-5-6-11-12(8-10)22-15(16-11)21-9-14(19)17-7-3-4-13(17)18/h5-6,8H,2-4,7,9H2,1H3
InChIKeyGSUVHAMWMUZYFU-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.94
Rot. Bonds5

About 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one

1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one (PubChem CID 2562775) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
PubChem CID2562775
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
SMILESCCOc1ccc2nc(SCC(=O)N3CCCC3=O)sc2c1
InChIInChI=1S/C15H16N2O3S2/c1-2-20-10-5-6-11-12(8-10)22-15(16-11)21-9-14(19)17-7-3-4-13(17)18/h5-6,8H,2-4,7,9H2,1H3
InChIKeyGSUVHAMWMUZYFU-UHFFFAOYSA-N
XLogP2.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one (CID 2562775) is 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one is CCOc1ccc2nc(SCC(=O)N3CCCC3=O)sc2c1.
What is the InChIKey of 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one?
The InChIKey is GSUVHAMWMUZYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-2-20-10-5-6-11-12(8-10)22-15(16-11)21-9-14(19)17-7-3-4-13(17)18/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one?
1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one has a molecular weight of 336.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one is sourced from PubChem (CID 2562775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).