(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone

C21H25NOS — CID 69167039

IUPAC(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
SMILESCCN1/C(=C/C(=O)C23CC4CC(CC(C4)C2)C3)Sc2ccccc21
InChIInChI=1S/C21H25NOS/c1-2-22-17-5-3-4-6-18(17)24-20(22)10-19(23)21-11-14-7-15(12-21)9-16(8-14)13-21/h3-6,10,14-16H,2,7-9,11-13H2,1H3/b20-10-
InChIKeyIVUBEZMTMGZLML-JMIUGGIZSA-N
MW339.50 g/mol
LogP5.25
Rot. Bonds3

About (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone

(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone (PubChem CID 69167039) has the molecular formula C21H25NOS and a molecular weight of 339.50 g/mol. Its IUPAC name is (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
PubChem CID69167039
Molecular FormulaC21H25NOS
Molecular Weight339.50 g/mol
Exact Mass339.17
IUPAC Name(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone
SMILESCCN1/C(=C/C(=O)C23CC4CC(CC(C4)C2)C3)Sc2ccccc21
InChIInChI=1S/C21H25NOS/c1-2-22-17-5-3-4-6-18(17)24-20(22)10-19(23)21-11-14-7-15(12-21)9-16(8-14)13-21/h3-6,10,14-16H,2,7-9,11-13H2,1H3/b20-10-
InChIKeyIVUBEZMTMGZLML-JMIUGGIZSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.25
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)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone?
The IUPAC name of (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone (CID 69167039) is (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone?
The canonical SMILES for (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone is CCN1/C(=C/C(=O)C23CC4CC(CC(C4)C2)C3)Sc2ccccc21.
What is the InChIKey of (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone?
The InChIKey is IVUBEZMTMGZLML-JMIUGGIZSA-N. The full InChI is InChI=1S/C21H25NOS/c1-2-22-17-5-3-4-6-18(17)24-20(22)10-19(23)21-11-14-7-15(12-21)9-16(8-14)13-21/h3-6,10,14-16H,2,7-9,11-13H2,1H3/b20-10-.
What are the key properties of (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone?
(2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone has a molecular weight of 339.50 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(1-adamantyl)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethanone is sourced from PubChem (CID 69167039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).