(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

C16H14N4O2S2 — CID 56694554

IUPAC(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
SMILESCC1=NNC(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1C
InChIInChI=1S/C16H14N4O2S2/c1-8-11(13(21)18-17-8)15-20(3)14(22)12(24-15)16-19(2)9-6-4-5-7-10(9)23-16/h4-7H,1-3H3,(H,18,21)/b15-11+,16-12-
InChIKeyXDKCHKIPJIVBSZ-LTNDZONTSA-N
MW358.45 g/mol
LogP0.41
Rot. Bonds

About (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

(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 (PubChem CID 56694554) has the molecular formula C16H14N4O2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56694554
Molecular FormulaC16H14N4O2S2
Molecular Weight358.45 g/mol
Exact Mass358.06
IUPAC Name(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
SMILESCC1=NNC(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1C
InChIInChI=1S/C16H14N4O2S2/c1-8-11(13(21)18-17-8)15-20(3)14(22)12(24-15)16-19(2)9-6-4-5-7-10(9)23-16/h4-7H,1-3H3,(H,18,21)/b15-11+,16-12-
InChIKeyXDKCHKIPJIVBSZ-LTNDZONTSA-N
XLogP0.41
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.41
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

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
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
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)-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
(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)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 3094383
5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 1113235
(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
(2Z,5Z)-3-butyl-2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3100660
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NNC(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1C.
What is the InChIKey of (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?
The InChIKey is XDKCHKIPJIVBSZ-LTNDZONTSA-N. The full InChI is InChI=1S/C16H14N4O2S2/c1-8-11(13(21)18-17-8)15-20(3)14(22)12(24-15)16-19(2)9-6-4-5-7-10(9)23-16/h4-7H,1-3H3,(H,18,21)/b15-11+,16-12-.
What are the key properties of (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?
(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 has a molecular weight of 358.45 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56694554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).