2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one

C14H16N2O2S2 — CID 2997973

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nc2ccccc2s1)C(=O)N1CCOCC1
InChIInChI=1S/C14H16N2O2S2/c1-10(13(17)16-6-8-18-9-7-16)19-14-15-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3
InChIKeyZSEBEKGQCODPJX-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.64
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one

2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one (PubChem CID 2997973) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one
PubChem CID2997973
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nc2ccccc2s1)C(=O)N1CCOCC1
InChIInChI=1S/C14H16N2O2S2/c1-10(13(17)16-6-8-18-9-7-16)19-14-15-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3
InChIKeyZSEBEKGQCODPJX-UHFFFAOYSA-N
XLogP2.64
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one (CID 2997973) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one is CC(Sc1nc2ccccc2s1)C(=O)N1CCOCC1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is ZSEBEKGQCODPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-10(13(17)16-6-8-18-9-7-16)19-14-15-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 308.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 2997973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).