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

C23H17NO2S — CID 10270563

IUPAC2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione
SMILESCN1C(=C(C(=O)c2ccccc2)C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C23H17NO2S/c1-24-18-14-8-9-15-19(18)27-23(24)20(21(25)16-10-4-2-5-11-16)22(26)17-12-6-3-7-13-17/h2-15H,1H3
InChIKeyLFGCEONMIHBIAN-UHFFFAOYSA-N
MW371.46 g/mol
LogP5.21
Rot. Bonds4

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

2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione (PubChem CID 10270563) has the molecular formula C23H17NO2S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione
PubChem CID10270563
Molecular FormulaC23H17NO2S
Molecular Weight371.46 g/mol
Exact Mass371.10
IUPAC Name2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione
SMILESCN1C(=C(C(=O)c2ccccc2)C(=O)c2ccccc2)Sc2ccccc21
InChIInChI=1S/C23H17NO2S/c1-24-18-14-8-9-15-19(18)27-23(24)20(21(25)16-10-4-2-5-11-16)22(26)17-12-6-3-7-13-17/h2-15H,1H3
InChIKeyLFGCEONMIHBIAN-UHFFFAOYSA-N
XLogP5.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.46
LogP ≤ 55.21
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-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione (CID 10270563) is 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione is CN1C(=C(C(=O)c2ccccc2)C(=O)c2ccccc2)Sc2ccccc21.
What is the InChIKey of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione?
The InChIKey is LFGCEONMIHBIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S/c1-24-18-14-8-9-15-19(18)27-23(24)20(21(25)16-10-4-2-5-11-16)22(26)17-12-6-3-7-13-17/h2-15H,1H3.
What are the key properties of 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione?
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione has a molecular weight of 371.46 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 10270563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).