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

C21H16N4O2S2 — CID 1103067

IUPAC5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one
SMILESCC1=NNC(=O)C1=c1sc(=C2Sc3ccccc3N2C)c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16N4O2S2/c1-12-16(18(26)23-22-12)20-25(13-8-4-3-5-9-13)19(27)17(29-20)21-24(2)14-10-6-7-11-15(14)28-21/h3-11H,1-2H3,(H,23,26)
InChIKeyDZQXSXWEKXAYKR-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.86
Rot. Bonds1

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

5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 1103067) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one
PubChem CID1103067
Molecular FormulaC21H16N4O2S2
Molecular Weight420.52 g/mol
Exact Mass420.07
IUPAC Name5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one
SMILESCC1=NNC(=O)C1=c1sc(=C2Sc3ccccc3N2C)c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16N4O2S2/c1-12-16(18(26)23-22-12)20-25(13-8-4-3-5-9-13)19(27)17(29-20)21-24(2)14-10-6-7-11-15(14)28-21/h3-11H,1-2H3,(H,23,26)
InChIKeyDZQXSXWEKXAYKR-UHFFFAOYSA-N
XLogP1.86
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.86
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

(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
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
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
(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
(2E,5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 3094400
3-chloro-4-[(4E)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine
CID 171669769
N-[(4E)-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]benzamide
CID 6271865
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
(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
(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
(5Z)-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-1,3-thiazolidin-4-one
CID 135827836
(2E,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 135646896

Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of 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) is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one is CC1=NNC(=O)C1=c1sc(=C2Sc3ccccc3N2C)c(=O)n1-c1ccccc1.
What is the InChIKey of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is DZQXSXWEKXAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c1-12-16(18(26)23-22-12)20-25(13-8-4-3-5-9-13)19(27)17(29-20)21-24(2)14-10-6-7-11-15(14)28-21/h3-11H,1-2H3,(H,23,26).
What are the key properties of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 420.52 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1103067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).