2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione

C25H21NO2S — CID 10200949

IUPAC2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione
SMILESCCN1C(=C(C(=O)c2ccccc2)C(=O)c2ccccc2)Sc2ccc(C)cc21
InChIInChI=1S/C25H21NO2S/c1-3-26-20-16-17(2)14-15-21(20)29-25(26)22(23(27)18-10-6-4-7-11-18)24(28)19-12-8-5-9-13-19/h4-16H,3H2,1-2H3
InChIKeyARHRHEUVLOMLCB-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.90
Rot. Bonds5

About 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione

2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione (PubChem CID 10200949) has the molecular formula C25H21NO2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione
PubChem CID10200949
Molecular FormulaC25H21NO2S
Molecular Weight399.52 g/mol
Exact Mass399.13
IUPAC Name2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione
SMILESCCN1C(=C(C(=O)c2ccccc2)C(=O)c2ccccc2)Sc2ccc(C)cc21
InChIInChI=1S/C25H21NO2S/c1-3-26-20-16-17(2)14-15-21(20)29-25(26)22(23(27)18-10-6-4-7-11-18)24(28)19-12-8-5-9-13-19/h4-16H,3H2,1-2H3
InChIKeyARHRHEUVLOMLCB-UHFFFAOYSA-N
XLogP5.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione (CID 10200949) is 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione is CCN1C(=C(C(=O)c2ccccc2)C(=O)c2ccccc2)Sc2ccc(C)cc21.
What is the InChIKey of 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The InChIKey is ARHRHEUVLOMLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2S/c1-3-26-20-16-17(2)14-15-21(20)29-25(26)22(23(27)18-10-6-4-7-11-18)24(28)19-12-8-5-9-13-19/h4-16H,3H2,1-2H3.
What are the key properties of 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione?
2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione has a molecular weight of 399.52 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 10200949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).