2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone

C17H15NOS — CID 4702134

IUPAC2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2Sc3ccccc3N2C)cc1
InChIInChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)15(19)11-17-18(2)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3
InChIKeyYEPYAZWPBJOXRQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP4.26
Rot. Bonds2

About 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone

2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone (PubChem CID 4702134) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
PubChem CID4702134
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2Sc3ccccc3N2C)cc1
InChIInChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)15(19)11-17-18(2)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3
InChIKeyYEPYAZWPBJOXRQ-UHFFFAOYSA-N
XLogP4.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 54.26
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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Related Compounds

(2Z)-1-(4-bromophenyl)-2-(3-methyl-1,3-benzothiazol-2-ylidene)ethanone
CID 6193952
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 67980740
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
(1E)-1-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 670432
1-(3-methyl-1,3-benzothiazol-2-ylidene)but-3-en-2-one
CID 4702140
(1Z,8Z)-1,8-bis(3-methyl-1,3-benzothiazol-2-ylidene)octane-2,7-dione
CID 56694003
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanethione
CID 71439340
(1Z)-3-methyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)butane-2-thione
CID 171377192
(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
CID 2061022
3-hydroxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 101363708
(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one
CID 11832707
(1E)-4,4-dimethyl-1-(3-methyl-1,3-benzothiazol-2-ylidene)pentane-2-thione
CID 733199

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone (CID 4702134) is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C=C2Sc3ccccc3N2C)cc1.
What is the InChIKey of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone?
The InChIKey is YEPYAZWPBJOXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c1-12-7-9-13(10-8-12)15(19)11-17-18(2)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3.
What are the key properties of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone?
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone has a molecular weight of 281.38 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 4702134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).