N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide

C16H19N3O2S2 — CID 660562

IUPACN-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIInChI=1S/C16H19N3O2S2/c1-2-14(20)17-11-5-6-12-13(9-11)23-16(18-12)22-10-15(21)19-7-3-4-8-19/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,20)
InChIKeyOAXDREYGLMSDNP-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide

N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide (PubChem CID 660562) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound NameN-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide
PubChem CID660562
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC NameN-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide
SMILESCCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1
InChIInChI=1S/C16H19N3O2S2/c1-2-14(20)17-11-5-6-12-13(9-11)23-16(18-12)22-10-15(21)19-7-3-4-8-19/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,20)
InChIKeyOAXDREYGLMSDNP-UHFFFAOYSA-N
XLogP3.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide (CID 660562) is N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide is CCC(=O)Nc1ccc2nc(SCC(=O)N3CCCC3)sc2c1.
What is the InChIKey of N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is OAXDREYGLMSDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-2-14(20)17-11-5-6-12-13(9-11)23-16(18-12)22-10-15(21)19-7-3-4-8-19/h5-6,9H,2-4,7-8,10H2,1H3,(H,17,20).
What are the key properties of N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide?
N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 349.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 660562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).