(2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one

C19H17NOS — CID 10086551

IUPAC(2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one
SMILESO=C1CCC/C1=C1/Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C19H17NOS/c21-17-11-6-9-15(17)19-20(13-14-7-2-1-3-8-14)16-10-4-5-12-18(16)22-19/h1-5,7-8,10,12H,6,9,11,13H2/b19-15-
InChIKeyBGBZOHVYBYLFMR-CYVLTUHYSA-N
MW307.42 g/mol
LogP4.76
Rot. Bonds2

About (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one

(2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one (PubChem CID 10086551) has the molecular formula C19H17NOS and a molecular weight of 307.42 g/mol. Its IUPAC name is (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one.

Molecular Properties

Compound Name(2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one
PubChem CID10086551
Molecular FormulaC19H17NOS
Molecular Weight307.42 g/mol
Exact Mass307.10
IUPAC Name(2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one
SMILESO=C1CCC/C1=C1/Sc2ccccc2N1Cc1ccccc1
InChIInChI=1S/C19H17NOS/c21-17-11-6-9-15(17)19-20(13-14-7-2-1-3-8-14)16-10-4-5-12-18(16)22-19/h1-5,7-8,10,12H,6,9,11,13H2/b19-15-
InChIKeyBGBZOHVYBYLFMR-CYVLTUHYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one?
The IUPAC name of (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one (CID 10086551) is (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one.
What is the SMILES notation for (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one?
The canonical SMILES for (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one is O=C1CCC/C1=C1/Sc2ccccc2N1Cc1ccccc1.
What is the InChIKey of (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one?
The InChIKey is BGBZOHVYBYLFMR-CYVLTUHYSA-N. The full InChI is InChI=1S/C19H17NOS/c21-17-11-6-9-15(17)19-20(13-14-7-2-1-3-8-14)16-10-4-5-12-18(16)22-19/h1-5,7-8,10,12H,6,9,11,13H2/b19-15-.
What are the key properties of (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one?
(2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one has a molecular weight of 307.42 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-benzyl-1,3-benzothiazol-2-ylidene)cyclopentan-1-one is sourced from PubChem (CID 10086551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).