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

C18H16N4O2S2 — CID 1113237

IUPAC5-(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
SMILESC=CCn1c(=C2C(=O)NN=C2C)sc(=C2Sc3ccccc3N2C)c1=O
InChIInChI=1S/C18H16N4O2S2/c1-4-9-22-16(24)14(26-17(22)13-10(2)19-20-15(13)23)18-21(3)11-7-5-6-8-12(11)25-18/h4-8H,1,9H2,2-3H3,(H,20,23)
InChIKeyQLZWRQHLCJJHMR-UHFFFAOYSA-N
MW384.49 g/mol
LogP1.06
Rot. Bonds2

About 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

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 (PubChem CID 1113237) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID1113237
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name5-(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
SMILESC=CCn1c(=C2C(=O)NN=C2C)sc(=C2Sc3ccccc3N2C)c1=O
InChIInChI=1S/C18H16N4O2S2/c1-4-9-22-16(24)14(26-17(22)13-10(2)19-20-15(13)23)18-21(3)11-7-5-6-8-12(11)25-18/h4-8H,1,9H2,2-3H3,(H,20,23)
InChIKeyQLZWRQHLCJJHMR-UHFFFAOYSA-N
XLogP1.06
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
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
(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
(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
(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-(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)-2-(1,3-dimethyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093959
3-[(4Z)-3-methyl-4-[(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 3093963
(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
(2E,5Z)-5-(5-methoxy-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 3094394
(2E,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(1-methylpyridin-1-ium-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 162657450
(2Z,5E)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 11966420

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-prop-2-enyl-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-prop-2-enyl-1,3-thiazolidin-4-one (CID 1113237) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCn1c(=C2C(=O)NN=C2C)sc(=C2Sc3ccccc3N2C)c1=O.
What is the InChIKey of 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?
The InChIKey is QLZWRQHLCJJHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-4-9-22-16(24)14(26-17(22)13-10(2)19-20-15(13)23)18-21(3)11-7-5-6-8-12(11)25-18/h4-8H,1,9H2,2-3H3,(H,20,23).
What are the key properties of 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?
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 has a molecular weight of 384.49 g/mol, XLogP of 1.06, 2 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-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 1113237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).