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

C14H10ClN3OS2 — CID 1381466

IUPAC(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O
InChIInChI=1S/C14H10ClN3OS2/c1-8-10(7-11-13(19)16-14(20)21-11)12(15)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,19,20)/b11-7-
InChIKeyGZGZRNVWFMRFIZ-XFFZJAGNSA-N
MW335.84 g/mol
LogP3.32
Rot. Bonds2

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

(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1381466) has the molecular formula C14H10ClN3OS2 and a molecular weight of 335.84 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1381466
Molecular FormulaC14H10ClN3OS2
Molecular Weight335.84 g/mol
Exact Mass335.00
IUPAC Name(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O
InChIInChI=1S/C14H10ClN3OS2/c1-8-10(7-11-13(19)16-14(20)21-11)12(15)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,19,20)/b11-7-
InChIKeyGZGZRNVWFMRFIZ-XFFZJAGNSA-N
XLogP3.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.32
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

US11649231, Example 1-17
CID 45906681
US11649231, Example 1-37
CID 150647632
(5Z)-5-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 1922497
5-(4-chlorobenzylidene)-3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 2187599
(6Z)-6-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5431409
(5E)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1365800
US11649231, Example 1-9
CID 150581209
2-[(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71574429
(4Z)-4-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]-2-(methylsulfanyl)-1,3-thiazol-5(4H)-one
CID 5770025
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enamide
CID 47102588
(5Z)-5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 60148182
5-{[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one
CID 1922471

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1381466) is (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=C1\SC(=S)NC1=O.
What is the InChIKey of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GZGZRNVWFMRFIZ-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H10ClN3OS2/c1-8-10(7-11-13(19)16-14(20)21-11)12(15)18(17-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,16,19,20)/b11-7-.
What are the key properties of (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 335.84 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1381466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).