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

C21H20N2O2S2 — CID 44626998

IUPAC1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4s3)cc2)C1=O
InChIInChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-26-20-22-16-7-5-6-8-17(16)27-20/h5-12H,3-4,13H2,1-2H3
InChIKeyNQYSONDNZRIGFI-UHFFFAOYSA-N
MW396.54 g/mol
LogP5.27
Rot. Bonds6

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

1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione (PubChem CID 44626998) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
PubChem CID44626998
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4s3)cc2)C1=O
InChIInChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-26-20-22-16-7-5-6-8-17(16)27-20/h5-12H,3-4,13H2,1-2H3
InChIKeyNQYSONDNZRIGFI-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione (CID 44626998) is 1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione is CCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4s3)cc2)C1=O.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
The InChIKey is NQYSONDNZRIGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-3-21(4-2)18(24)23(19(21)25)15-11-9-14(10-12-15)13-26-20-22-16-7-5-6-8-17(16)27-20/h5-12H,3-4,13H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione?
1-[4-(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-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]-3,3-diethylazetidine-2,4-dione is sourced from PubChem (CID 44626998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).