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

C17H16N4O2S2 — CID 1101163

IUPAC3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=C2C(=O)NN=C2C)sc(=C2Sc3ccccc3N2C)c1=O
InChIInChI=1S/C17H16N4O2S2/c1-4-21-15(23)13(25-16(21)12-9(2)18-19-14(12)22)17-20(3)10-7-5-6-8-11(10)24-17/h5-8H,4H2,1-3H3,(H,19,22)
InChIKeyAAPBUIHECAPVMY-UHFFFAOYSA-N
MW372.48 g/mol
LogP0.89
Rot. Bonds1

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

3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 1101163) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one
PubChem CID1101163
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=C2C(=O)NN=C2C)sc(=C2Sc3ccccc3N2C)c1=O
InChIInChI=1S/C17H16N4O2S2/c1-4-21-15(23)13(25-16(21)12-9(2)18-19-14(12)22)17-20(3)10-7-5-6-8-11(10)24-17/h5-8H,4H2,1-3H3,(H,19,22)
InChIKeyAAPBUIHECAPVMY-UHFFFAOYSA-N
XLogP0.89
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5442395
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1113237
(2E,5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 56694554
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 1103067
(2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3094403
3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 4667873
5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 3838138
(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7101740
5-[(5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3091163
(2Z,5Z)-2-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-10-ium-4-ylidene)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 135801657
2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3802595
(5E)-3-ethyl-5-[3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 90836821

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one (CID 1101163) is 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one is CCn1c(=C2C(=O)NN=C2C)sc(=C2Sc3ccccc3N2C)c1=O.
What is the InChIKey of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is AAPBUIHECAPVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-4-21-15(23)13(25-16(21)12-9(2)18-19-14(12)22)17-20(3)10-7-5-6-8-11(10)24-17/h5-8H,4H2,1-3H3,(H,19,22).
What are the key properties of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one?
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 372.48 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1101163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).