2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone

C26H19NOS — CID 141149436

IUPAC2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone
SMILESCN1C(=CC(=O)c2cccc3ccccc23)Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C26H19NOS/c1-27-23-16-20(18-8-3-2-4-9-18)14-15-25(23)29-26(27)17-24(28)22-13-7-11-19-10-5-6-12-21(19)22/h2-17H,1H3
InChIKeyAHUCBOQMINBMMW-UHFFFAOYSA-N
MW393.51 g/mol
LogP6.77
Rot. Bonds3

About 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone

2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone (PubChem CID 141149436) has the molecular formula C26H19NOS and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone.

Molecular Properties

Compound Name2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone
PubChem CID141149436
Molecular FormulaC26H19NOS
Molecular Weight393.51 g/mol
Exact Mass393.12
IUPAC Name2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone
SMILESCN1C(=CC(=O)c2cccc3ccccc23)Sc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C26H19NOS/c1-27-23-16-20(18-8-3-2-4-9-18)14-15-25(23)29-26(27)17-24(28)22-13-7-11-19-10-5-6-12-21(19)22/h2-17H,1H3
InChIKeyAHUCBOQMINBMMW-UHFFFAOYSA-N
XLogP6.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-ethenyl-2-naphthalen-1-yl-8-phenylphenothiazine
CID 118406396
(2E)-2-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(3-phenoxyphenyl)ethanone
CID 135158344
(1Z)-1-[5-(hydroxymethyl)-3-methyl-1,3-benzothiazol-2-ylidene]propan-2-one
CID 70260605
naphthalen-1-yl-(4-phenylphenyl)methanone
CID 23218936
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
4-[2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 59961149
(2Z)-1-(furan-2-yl)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethanone
CID 58793489
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
N'-(4-phenylbenzoyl)naphthalene-1-carbohydrazide
CID 3127351
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 2169062
5-fluoro-3-methyl-2-(2-naphthalen-1-ylethenylidene)-1,3-benzothiazole
CID 152683927

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone?
The IUPAC name of 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone (CID 141149436) is 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone.
What is the SMILES notation for 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone?
The canonical SMILES for 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone is CN1C(=CC(=O)c2cccc3ccccc23)Sc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone?
The InChIKey is AHUCBOQMINBMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NOS/c1-27-23-16-20(18-8-3-2-4-9-18)14-15-25(23)29-26(27)17-24(28)22-13-7-11-19-10-5-6-12-21(19)22/h2-17H,1H3.
What are the key properties of 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone?
2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone has a molecular weight of 393.51 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-phenyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-1-ylethanone is sourced from PubChem (CID 141149436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).