(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

C22H18N4O2S2 — CID 3094400

IUPAC(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
SMILESCC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1C
InChIInChI=1S/C22H18N4O2S2/c1-13-17(19(27)26(23-13)14-9-5-4-6-10-14)21-25(3)20(28)18(30-21)22-24(2)15-11-7-8-12-16(15)29-22/h4-12H,1-3H3/b21-17+,22-18-
InChIKeyDFCFWJGKWAKYRH-CAFBOWOJSA-N
MW434.55 g/mol
LogP2.33
Rot. Bonds1

About (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

(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 (PubChem CID 3094400) has the molecular formula C22H18N4O2S2 and a molecular weight of 434.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID3094400
Molecular FormulaC22H18N4O2S2
Molecular Weight434.55 g/mol
Exact Mass434.09
IUPAC Name(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
SMILESCC1=NN(c2ccccc2)C(=O)/C1=c1/s/c(=C2\Sc3ccccc3N2C)c(=O)n1C
InChIInChI=1S/C22H18N4O2S2/c1-13-17(19(27)26(23-13)14-9-5-4-6-10-14)21-25(3)20(28)18(30-21)22-24(2)15-11-7-8-12-16(15)29-22/h4-12H,1-3H3/b21-17+,22-18-
InChIKeyDFCFWJGKWAKYRH-CAFBOWOJSA-N
XLogP2.33
TPSA57.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.33
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NN(c2ccccc2)C(=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-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is DFCFWJGKWAKYRH-CAFBOWOJSA-N. The full InChI is InChI=1S/C22H18N4O2S2/c1-13-17(19(27)26(23-13)14-9-5-4-6-10-14)21-25(3)20(28)18(30-21)22-24(2)15-11-7-8-12-16(15)29-22/h4-12H,1-3H3/b21-17+,22-18-.
What are the key properties of (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?
(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 has a molecular weight of 434.55 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 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-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).