2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone

C15H17ClN2O2S2 — CID 2381977

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3s2)C[C@@H](C)O1
InChIInChI=1S/C15H17ClN2O2S2/c1-9-6-18(7-10(2)20-9)14(19)8-21-15-17-12-5-11(16)3-4-13(12)22-15/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDCGNDIXWDZIWKX-NXEZZACHSA-N
MW356.90 g/mol
LogP3.68
Rot. Bonds3

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (PubChem CID 2381977) has the molecular formula C15H17ClN2O2S2 and a molecular weight of 356.90 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
PubChem CID2381977
Molecular FormulaC15H17ClN2O2S2
Molecular Weight356.90 g/mol
Exact Mass356.04
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3s2)C[C@@H](C)O1
InChIInChI=1S/C15H17ClN2O2S2/c1-9-6-18(7-10(2)20-9)14(19)8-21-15-17-12-5-11(16)3-4-13(12)22-15/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyDCGNDIXWDZIWKX-NXEZZACHSA-N
XLogP3.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone with MolForge

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2350970
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
1-(azepan-1-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 23770086
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2352673
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2346559
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899046
2-(5-chloro-1-propylbenzimidazol-2-yl)sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42988459
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2525842
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2525846
2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8675483
1-[2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]-N-phenylpiperidine-4-carboxamide
CID 24569710
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 4687926

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone (CID 2381977) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is C[C@@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3s2)C[C@@H](C)O1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
The InChIKey is DCGNDIXWDZIWKX-NXEZZACHSA-N. The full InChI is InChI=1S/C15H17ClN2O2S2/c1-9-6-18(7-10(2)20-9)14(19)8-21-15-17-12-5-11(16)3-4-13(12)22-15/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone has a molecular weight of 356.90 g/mol, XLogP of 3.68, 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-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone is sourced from PubChem (CID 2381977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).