2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C23H19ClN4O3S2 — CID 2275882

IUPAC2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H19ClN4O3S2/c1-14-20(22(31)28(26(14)2)16-9-4-3-5-10-16)25-19(29)13-27-21(30)18(33-23(27)32)12-15-8-6-7-11-17(15)24/h3-12H,13H2,1-2H3,(H,25,29)/b18-12-
InChIKeyKSJUODOVRMEIEC-PDGQHHTCSA-N
MW499.02 g/mol
LogP3.98
Rot. Bonds5

About 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 2275882) has the molecular formula C23H19ClN4O3S2 and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID2275882
Molecular FormulaC23H19ClN4O3S2
Molecular Weight499.02 g/mol
Exact Mass498.06
IUPAC Name2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H19ClN4O3S2/c1-14-20(22(31)28(26(14)2)16-9-4-3-5-10-16)25-19(29)13-27-21(30)18(33-23(27)32)12-15-8-6-7-11-17(15)24/h3-12H,13H2,1-2H3,(H,25,29)/b18-12-
InChIKeyKSJUODOVRMEIEC-PDGQHHTCSA-N
XLogP3.98
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 53.98
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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Related Compounds

3-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4638840
3-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1381295
methyl 4-[[3-[6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4759508
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1373063
N-(5-chloro-2-hydroxyphenyl)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1348847
N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1349174
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 3579915
N-butyl-4-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6205005
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 4899159
N-(4-chlorophenyl)-3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 1346348
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 9375107
5-[(2-chlorophenyl)methylidene]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344833

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 2275882) is 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is KSJUODOVRMEIEC-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H19ClN4O3S2/c1-14-20(22(31)28(26(14)2)16-9-4-3-5-10-16)25-19(29)13-27-21(30)18(33-23(27)32)12-15-8-6-7-11-17(15)24/h3-12H,13H2,1-2H3,(H,25,29)/b18-12-.
What are the key properties of 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 499.02 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 2275882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).