2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one

C14H15ClN2O2S2 — CID 16525767

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nc2cc(Cl)ccc2s1)C(=O)N1CCOCC1
InChIInChI=1S/C14H15ClN2O2S2/c1-9(13(18)17-4-6-19-7-5-17)20-14-16-11-8-10(15)2-3-12(11)21-14/h2-3,8-9H,4-7H2,1H3
InChIKeyHLJSFHWSYMRLNE-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.29
Rot. Bonds3

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one (PubChem CID 16525767) has the molecular formula C14H15ClN2O2S2 and a molecular weight of 342.87 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
PubChem CID16525767
Molecular FormulaC14H15ClN2O2S2
Molecular Weight342.87 g/mol
Exact Mass342.03
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
SMILESCC(Sc1nc2cc(Cl)ccc2s1)C(=O)N1CCOCC1
InChIInChI=1S/C14H15ClN2O2S2/c1-9(13(18)17-4-6-19-7-5-17)20-14-16-11-8-10(15)2-3-12(11)21-14/h2-3,8-9H,4-7H2,1H3
InChIKeyHLJSFHWSYMRLNE-UHFFFAOYSA-N
XLogP3.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7795906
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 61358066
(2R)-2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 94193863
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 7700605
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 7795898
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372976
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372977
(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 8642974
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795829
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795830
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 41094711
6-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 42986681

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one (CID 16525767) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one is CC(Sc1nc2cc(Cl)ccc2s1)C(=O)N1CCOCC1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is HLJSFHWSYMRLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S2/c1-9(13(18)17-4-6-19-7-5-17)20-14-16-11-8-10(15)2-3-12(11)21-14/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 342.87 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 16525767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).