2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one

C22H13NO2S2 — CID 3278150

IUPAC2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one
SMILESO=C(c1ccccc1)C1(c2nc3ccccc3s2)Sc2ccccc2C1=O
InChIInChI=1S/C22H13NO2S2/c24-19(14-8-2-1-3-9-14)22(20(25)15-10-4-6-12-17(15)27-22)21-23-16-11-5-7-13-18(16)26-21/h1-13H
InChIKeyHCAKHSIYZUIOLL-UHFFFAOYSA-N
MW387.49 g/mol
LogP5.36
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one

2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one (PubChem CID 3278150) has the molecular formula C22H13NO2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one
PubChem CID3278150
Molecular FormulaC22H13NO2S2
Molecular Weight387.49 g/mol
Exact Mass387.04
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one
SMILESO=C(c1ccccc1)C1(c2nc3ccccc3s2)Sc2ccccc2C1=O
InChIInChI=1S/C22H13NO2S2/c24-19(14-8-2-1-3-9-14)22(20(25)15-10-4-6-12-17(15)27-22)21-23-16-11-5-7-13-18(16)26-21/h1-13H
InChIKeyHCAKHSIYZUIOLL-UHFFFAOYSA-N
XLogP5.36
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 55.36
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 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one (CID 3278150) is 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one is O=C(c1ccccc1)C1(c2nc3ccccc3s2)Sc2ccccc2C1=O.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one?
The InChIKey is HCAKHSIYZUIOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO2S2/c24-19(14-8-2-1-3-9-14)22(20(25)15-10-4-6-12-17(15)27-22)21-23-16-11-5-7-13-18(16)26-21/h1-13H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one?
2-(1,3-benzothiazol-2-yl)-2-benzoyl-1-benzothiophen-3-one has a molecular weight of 387.49 g/mol, XLogP of 5.36, 3 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-yl)-2-benzoyl-1-benzothiophen-3-one is sourced from PubChem (CID 3278150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).