1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione

C20H19N3O2S2 — CID 44627002

IUPAC1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4s3)nc2)C1=O
InChIInChI=1S/C20H19N3O2S2/c1-3-20(4-2)17(24)23(18(20)25)14-10-9-13(21-11-14)12-26-19-22-15-7-5-6-8-16(15)27-19/h5-11H,3-4,12H2,1-2H3
InChIKeyJFPNWBUMOOBFCD-UHFFFAOYSA-N
MW397.53 g/mol
LogP4.66
Rot. Bonds6

About 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione

1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione (PubChem CID 44627002) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione.

Molecular Properties

Compound Name1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione
PubChem CID44627002
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione
SMILESCCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4s3)nc2)C1=O
InChIInChI=1S/C20H19N3O2S2/c1-3-20(4-2)17(24)23(18(20)25)14-10-9-13(21-11-14)12-26-19-22-15-7-5-6-8-16(15)27-19/h5-11H,3-4,12H2,1-2H3
InChIKeyJFPNWBUMOOBFCD-UHFFFAOYSA-N
XLogP4.66
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione?
The IUPAC name of 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione (CID 44627002) is 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione.
What is the SMILES notation for 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione?
The canonical SMILES for 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione is CCC1(CC)C(=O)N(c2ccc(CSc3nc4ccccc4s3)nc2)C1=O.
What is the InChIKey of 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione?
The InChIKey is JFPNWBUMOOBFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-3-20(4-2)17(24)23(18(20)25)14-10-9-13(21-11-14)12-26-19-22-15-7-5-6-8-16(15)27-19/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione?
1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione has a molecular weight of 397.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-pyridinyl]-3,3-diethylazetidine-2,4-dione is sourced from PubChem (CID 44627002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).