2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone

C20H19ClN2O2S2 — CID 55982647

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone
SMILESO=C(CSCc1nc2ccccc2s1)N1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O2S2/c21-15-7-5-14(6-8-15)17-11-23(9-10-25-17)20(24)13-26-12-19-22-16-3-1-2-4-18(16)27-19/h1-8,17H,9-13H2
InChIKeyCBDQGRBRAVOUFI-UHFFFAOYSA-N
MW418.97 g/mol
LogP4.78
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone (PubChem CID 55982647) has the molecular formula C20H19ClN2O2S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone
PubChem CID55982647
Molecular FormulaC20H19ClN2O2S2
Molecular Weight418.97 g/mol
Exact Mass418.06
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone
SMILESO=C(CSCc1nc2ccccc2s1)N1CCOC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H19ClN2O2S2/c21-15-7-5-14(6-8-15)17-11-23(9-10-25-17)20(24)13-26-12-19-22-16-3-1-2-4-18(16)27-19/h1-8,17H,9-13H2
InChIKeyCBDQGRBRAVOUFI-UHFFFAOYSA-N
XLogP4.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-phenylmorpholin-4-yl]propan-1-one
CID 35258822
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 46399535
1,3-benzothiazol-2-yl-[2-(4-methylphenyl)morpholin-4-yl]methanone
CID 121134792
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-hydroxyethanone
CID 56878936
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-pyrrolidin-1-ylethanone
CID 56741046
3-(2-chlorophenyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]propan-1-one
CID 55947512
1-[2-(4-chlorophenyl)morpholin-4-yl]-2-morpholin-4-ylethanone
CID 56757034
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-2-piperidin-1-ylethanone
CID 95197348
1-[2-(4-chlorophenyl)morpholin-4-yl]butane-1,3-dione
CID 60951251
1-[2-[2-(4-chlorophenyl)morpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 56817626
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-2-(dimethylamino)ethanone
CID 95205970

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone (CID 55982647) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone is O=C(CSCc1nc2ccccc2s1)N1CCOC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone?
The InChIKey is CBDQGRBRAVOUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2S2/c21-15-7-5-14(6-8-15)17-11-23(9-10-25-17)20(24)13-26-12-19-22-16-3-1-2-4-18(16)27-19/h1-8,17H,9-13H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone has a molecular weight of 418.97 g/mol, XLogP of 4.78, 5 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-ylmethylsulfanyl)-1-[2-(4-chlorophenyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 55982647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).