2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

C20H23BrN2O2S — CID 66932871

IUPAC2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(Br)c3)nc2C1
InChIInChI=1S/C20H23BrN2O2S/c1-20(2)10-16-18(17(24)11-20)26-19(22-16)23-6-7-25-12-15(23)9-13-4-3-5-14(21)8-13/h3-5,8,15H,6-7,9-12H2,1-2H3/t15-/m0/s1
InChIKeyNSPHYUGHLKKWII-HNNXBMFYSA-N
MW435.39 g/mol
LogP4.51
Rot. Bonds3

About 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one

2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 66932871) has the molecular formula C20H23BrN2O2S and a molecular weight of 435.39 g/mol. Its IUPAC name is 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID66932871
Molecular FormulaC20H23BrN2O2S
Molecular Weight435.39 g/mol
Exact Mass434.07
IUPAC Name2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(Br)c3)nc2C1
InChIInChI=1S/C20H23BrN2O2S/c1-20(2)10-16-18(17(24)11-20)26-19(22-16)23-6-7-25-12-15(23)9-13-4-3-5-14(21)8-13/h3-5,8,15H,6-7,9-12H2,1-2H3/t15-/m0/s1
InChIKeyNSPHYUGHLKKWII-HNNXBMFYSA-N
XLogP4.51
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,5-dimethyl-2-[(3S)-3-[[3-(4-methylphenyl)phenyl]methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932708
5,5-dimethyl-2-[(3S)-3-[(3-naphthalen-1-ylphenyl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932918
2-[(3S)-3-[[3-[2-(hydroxymethyl)phenyl]phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 11999506
N-[3-[3-[[(3S)-4-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)morpholin-3-yl]methyl]phenyl]phenyl]acetamide
CID 11999510
2-[3-[[3-(1-benzothiophen-3-yl)phenyl]methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 66932729
5,5-dimethyl-2-[3-[(5-methyl-1H-indol-3-yl)methyl]morpholin-4-yl]-4,6-dihydro-1,3-benzothiazol-7-one
CID 11998688
7,7-dimethyl-2-[3-(quinolin-8-ylmethyl)morpholin-4-yl]-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
CID 66932881
[7-[3-[[4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]anilino]-3-oxo-4H-1,4-benzoxazin-2-yl] 2,2,2-trifluoroacetate
CID 67185712
1-[2-[3-[(3-anilinophenyl)methyl]morpholin-4-yl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 90839203
6,6-dimethyl-2-[3-[[3-[4-(1,2,4-triazol-1-ylmethyl)anilino]phenyl]methyl]morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 67187327
6,6-dimethyl-2-[(3S)-3-(3-trimethylsilylprop-2-ynyl)morpholin-4-yl]-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 66851774
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 24955799

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one (CID 66932871) is 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOC[C@@H]3Cc3cccc(Br)c3)nc2C1.
What is the InChIKey of 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is NSPHYUGHLKKWII-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23BrN2O2S/c1-20(2)10-16-18(17(24)11-20)26-19(22-16)23-6-7-25-12-15(23)9-13-4-3-5-14(21)8-13/h3-5,8,15H,6-7,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one?
2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 435.39 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3-bromophenyl)methyl]morpholin-4-yl]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 66932871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).