5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one

C30H26N4O2S2 — CID 3472472

IUPAC5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
SMILESCCN1C(=c2sc(=C3C(=O)N(c4ccccc4)N=C3C)n(CCc3ccccc3)c2=O)Sc2ccccc21
InChIInChI=1S/C30H26N4O2S2/c1-3-32-23-16-10-11-17-24(23)37-30(32)26-28(36)33(19-18-21-12-6-4-7-13-21)29(38-26)25-20(2)31-34(27(25)35)22-14-8-5-9-15-22/h4-17H,3,18-19H2,1-2H3
InChIKeyVTKICZFIJFCTPS-UHFFFAOYSA-N
MW538.70 g/mol
LogP4.42
Rot. Bonds5

About 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one

5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (PubChem CID 3472472) has the molecular formula C30H26N4O2S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
PubChem CID3472472
Molecular FormulaC30H26N4O2S2
Molecular Weight538.70 g/mol
Exact Mass538.15
IUPAC Name5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one
SMILESCCN1C(=c2sc(=C3C(=O)N(c4ccccc4)N=C3C)n(CCc3ccccc3)c2=O)Sc2ccccc21
InChIInChI=1S/C30H26N4O2S2/c1-3-32-23-16-10-11-17-24(23)37-30(32)26-28(36)33(19-18-21-12-6-4-7-13-21)29(38-26)25-20(2)31-34(27(25)35)22-14-8-5-9-15-22/h4-17H,3,18-19H2,1-2H3
InChIKeyVTKICZFIJFCTPS-UHFFFAOYSA-N
XLogP4.42
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one (CID 3472472) is 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is CCN1C(=c2sc(=C3C(=O)N(c4ccccc4)N=C3C)n(CCc3ccccc3)c2=O)Sc2ccccc21.
What is the InChIKey of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?
The InChIKey is VTKICZFIJFCTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2S2/c1-3-32-23-16-10-11-17-24(23)37-30(32)26-28(36)33(19-18-21-12-6-4-7-13-21)29(38-26)25-20(2)31-34(27(25)35)22-14-8-5-9-15-22/h4-17H,3,18-19H2,1-2H3.
What are the key properties of 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one?
5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one has a molecular weight of 538.70 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-(2-phenylethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3472472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).