2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide

C22H17ClN4O2S3 — CID 13436900

IUPAC2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide
SMILESCc1ccc(NC(=S)n2c(C)cc(=O)n2/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C22H17ClN4O2S3/c1-13-3-7-16(8-4-13)24-21(30)27-14(2)11-19(28)25(27)12-18-20(29)26(22(31)32-18)17-9-5-15(23)6-10-17/h3-12H,1-2H3,(H,24,30)/b18-12-
InChIKeyJTIYVUWFRPECNE-PDGQHHTCSA-N
MW501.06 g/mol
LogP5.03
Rot. Bonds3

About 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide

2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide (PubChem CID 13436900) has the molecular formula C22H17ClN4O2S3 and a molecular weight of 501.06 g/mol. Its IUPAC name is 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide.

Molecular Properties

Compound Name2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide
PubChem CID13436900
Molecular FormulaC22H17ClN4O2S3
Molecular Weight501.06 g/mol
Exact Mass500.02
IUPAC Name2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide
SMILESCc1ccc(NC(=S)n2c(C)cc(=O)n2/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C22H17ClN4O2S3/c1-13-3-7-16(8-4-13)24-21(30)27-14(2)11-19(28)25(27)12-18-20(29)26(22(31)32-18)17-9-5-15(23)6-10-17/h3-12H,1-2H3,(H,24,30)/b18-12-
InChIKeyJTIYVUWFRPECNE-PDGQHHTCSA-N
XLogP5.03
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.06
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide?
The IUPAC name of 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide (CID 13436900) is 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide.
What is the SMILES notation for 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide?
The canonical SMILES for 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide is Cc1ccc(NC(=S)n2c(C)cc(=O)n2/C=C2\SC(=S)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide?
The InChIKey is JTIYVUWFRPECNE-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H17ClN4O2S3/c1-13-3-7-16(8-4-13)24-21(30)27-14(2)11-19(28)25(27)12-18-20(29)26(22(31)32-18)17-9-5-15(23)6-10-17/h3-12H,1-2H3,(H,24,30)/b18-12-.
What are the key properties of 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide?
2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide has a molecular weight of 501.06 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-5-methyl-N-(4-methylphenyl)-3-oxopyrazole-1-carbothioamide is sourced from PubChem (CID 13436900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).