(5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H11N3OS2 — CID 150647632

IUPAC(5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(/C=C2\SC(=S)NC2=O)cnn1-c1ccccc1
InChIInChI=1S/C14H11N3OS2/c1-9-10(7-12-13(18)16-14(19)20-12)8-15-17(9)11-5-3-2-4-6-11/h2-8H,1H3,(H,16,18,19)/b12-7-
InChIKeyJBFBLQCKXXJPAX-GHXNOFRVSA-N
MW301.40 g/mol
LogP2.67
Rot. Bonds2

About (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 150647632) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID150647632
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name(5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1c(/C=C2\SC(=S)NC2=O)cnn1-c1ccccc1
InChIInChI=1S/C14H11N3OS2/c1-9-10(7-12-13(18)16-14(19)20-12)8-15-17(9)11-5-3-2-4-6-11/h2-8H,1H3,(H,16,18,19)/b12-7-
InChIKeyJBFBLQCKXXJPAX-GHXNOFRVSA-N
XLogP2.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-2-mercaptothiazol-4(5H)-one
CID 1526878
5-methyl-N,1-diphenyl-1H-pyrazole-4-carbothioamide
CID 867739
US11649231, Example 1-1K
CID 9027736
US11649231, Example 1-17
CID 45906681
US11649231, Example 1-8
CID 151182491
US11649231, Example 1-35
CID 152397678
(z)-5-((1,3-Diphenyl-1h-pyrazol-4-yl)methylene)thiazolidine-2,4-dione
CID 6195914
US11649231, Example 1-6
CID 150104249
US11649231, Example 1-7
CID 150286833
5-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-ylmethylene)-2-thioxo-thiazolidin-4-one
CID 1381466
(5Z)-5-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136042186
N-[4-oxo-5-{(Z)-[2-(1H-pyrazol-1-yl)phenyl]methylidene}-1,3-thiazol-2(4H)-yl]guanidine
CID 5817112

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 150647632) is (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1c(/C=C2\SC(=S)NC2=O)cnn1-c1ccccc1.
What is the InChIKey of (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JBFBLQCKXXJPAX-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H11N3OS2/c1-9-10(7-12-13(18)16-14(19)20-12)8-15-17(9)11-5-3-2-4-6-11/h2-8H,1H3,(H,16,18,19)/b12-7-.
What are the key properties of (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 301.40 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 150647632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).