(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone

C16H13NOS — CID 5377768

IUPAC(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
SMILESCN1/C(=C\C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C16H13NOS/c1-17-13-9-5-6-10-15(13)19-16(17)11-14(18)12-7-3-2-4-8-12/h2-11H,1H3/b16-11+
InChIKeyZOSCLVRDFHFOHY-LFIBNONCSA-N
MW267.35 g/mol
LogP3.95
Rot. Bonds2

About (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone

(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone (PubChem CID 5377768) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
PubChem CID5377768
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone
SMILESCN1/C(=C\C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C16H13NOS/c1-17-13-9-5-6-10-15(13)19-16(17)11-14(18)12-7-3-2-4-8-12/h2-11H,1H3/b16-11+
InChIKeyZOSCLVRDFHFOHY-LFIBNONCSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.95
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 (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The IUPAC name of (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone (CID 5377768) is (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone.
What is the SMILES notation for (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The canonical SMILES for (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone is CN1/C(=C\C(=O)c2ccccc2)Sc2ccccc21.
What is the InChIKey of (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
The InChIKey is ZOSCLVRDFHFOHY-LFIBNONCSA-N. The full InChI is InChI=1S/C16H13NOS/c1-17-13-9-5-6-10-15(13)19-16(17)11-14(18)12-7-3-2-4-8-12/h2-11H,1H3/b16-11+.
What are the key properties of (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone?
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone has a molecular weight of 267.35 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-phenylethanone is sourced from PubChem (CID 5377768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).