1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione

C21H20N2O2S2 — CID 44626906

IUPAC1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2ccccc2CSc2nc3ccccc3s2)C1=O
InChIInChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)16-11-7-5-9-14(16)13-26-20-22-15-10-6-8-12-17(15)27-20/h5-12H,3-4,13H2,1-2H3
InChIKeySFEIEFMAOHVMLN-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.27
Rot. Bonds6

About 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione

1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione (PubChem CID 44626906) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
PubChem CID44626906
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2ccccc2CSc2nc3ccccc3s2)C1=O
InChIInChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)16-11-7-5-9-14(16)13-26-20-22-15-10-6-8-12-17(15)27-20/h5-12H,3-4,13H2,1-2H3
InChIKeySFEIEFMAOHVMLN-UHFFFAOYSA-N
XLogP5.27
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
3-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-4-methoxy-5,5-dimethylfuran-2-one
CID 139083837
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
6-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-dimethylpyrimidine-2,4-dione
CID 17459392
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-octylpyrrole-2,5-diol
CID 54205504
2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 826563
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione (CID 44626906) is 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione is CCC1(CC)C(=O)N(c2ccccc2CSc2nc3ccccc3s2)C1=O.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The InChIKey is SFEIEFMAOHVMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)16-11-7-5-9-14(16)13-26-20-22-15-10-6-8-12-17(15)27-20/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione has a molecular weight of 396.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione is sourced from PubChem (CID 44626906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).