(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

C18H16N4O2S2 — CID 5442395

IUPAC(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
SMILESC=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)NN=C1C
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)/b17-13-,18-14-
InChIKeyQLZWRQHLCJJHMR-JTFWXBGUSA-N
MW384.49 g/mol
LogP1.06
Rot. Bonds2

About (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

(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 (PubChem CID 5442395) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5442395
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name(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
SMILESC=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)NN=C1C
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)/b17-13-,18-14-
InChIKeyQLZWRQHLCJJHMR-JTFWXBGUSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)NN=C1C.
What is the InChIKey of (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?
The InChIKey is QLZWRQHLCJJHMR-JTFWXBGUSA-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)/b17-13-,18-14-.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 5442395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).