2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione

C20H11NO2S — CID 3124710

IUPAC2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione
SMILESO=C1c2ccc3ccccc3c2C(=O)C1c1nc2ccccc2s1
InChIInChI=1S/C20H11NO2S/c22-18-13-10-9-11-5-1-2-6-12(11)16(13)19(23)17(18)20-21-14-7-3-4-8-15(14)24-20/h1-10,17H
InChIKeyWZWXOOYLAWFKRL-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.61
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione

2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione (PubChem CID 3124710) has the molecular formula C20H11NO2S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione
PubChem CID3124710
Molecular FormulaC20H11NO2S
Molecular Weight329.38 g/mol
Exact Mass329.05
IUPAC Name2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione
SMILESO=C1c2ccc3ccccc3c2C(=O)C1c1nc2ccccc2s1
InChIInChI=1S/C20H11NO2S/c22-18-13-10-9-11-5-1-2-6-12(11)16(13)19(23)17(18)20-21-14-7-3-4-8-15(14)24-20/h1-10,17H
InChIKeyWZWXOOYLAWFKRL-UHFFFAOYSA-N
XLogP4.61
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'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)cyclopenta[a]naphthalene-1,3-dione?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione (CID 3124710) is 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione is O=C1c2ccc3ccccc3c2C(=O)C1c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione?
The InChIKey is WZWXOOYLAWFKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO2S/c22-18-13-10-9-11-5-1-2-6-12(11)16(13)19(23)17(18)20-21-14-7-3-4-8-15(14)24-20/h1-10,17H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione?
2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione has a molecular weight of 329.38 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione is sourced from PubChem (CID 3124710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).