5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C14H9Cl2N3OS2 — CID 4588144

IUPAC5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C1SC(=S)NC1=O
InChIInChI=1S/C14H9Cl2N3OS2/c1-7-10(6-11-13(20)17-14(21)22-11)12(16)19(18-7)9-4-2-3-8(15)5-9/h2-6H,1H3,(H,17,20,21)
InChIKeyHRLQGRFUUFAXGG-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.98
Rot. Bonds2

About 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4588144) has the molecular formula C14H9Cl2N3OS2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4588144
Molecular FormulaC14H9Cl2N3OS2
Molecular Weight370.29 g/mol
Exact Mass368.96
IUPAC Name5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C1SC(=S)NC1=O
InChIInChI=1S/C14H9Cl2N3OS2/c1-7-10(6-11-13(20)17-14(21)22-11)12(16)19(18-7)9-4-2-3-8(15)5-9/h2-6H,1H3,(H,17,20,21)
InChIKeyHRLQGRFUUFAXGG-UHFFFAOYSA-N
XLogP3.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.98
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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3264017
(5Z)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 138376612
(3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one
CID 2369260
(5Z)-5-[[1-(3-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 150847868
(5Z)-2-sulfanylidene-5-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 1236047
5-chloro-1-(3-chlorophenyl)-3,4-dimethylpyrazole
CID 66021982
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
5-[(2,6-difluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4131394
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369930
(Z)-1-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanimine
CID 7819051
(5E)-5-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 56687987
(6Z)-6-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-methyl-1-propyl-7H-pyrrolo[2,3-d]pyrimidine-2,4,5-trione
CID 16554269

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4588144) is 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C1SC(=S)NC1=O.
What is the InChIKey of 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HRLQGRFUUFAXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3OS2/c1-7-10(6-11-13(20)17-14(21)22-11)12(16)19(18-7)9-4-2-3-8(15)5-9/h2-6H,1H3,(H,17,20,21).
What are the key properties of 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 370.29 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4588144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).