N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C23H20Cl2N4O3S2 — CID 53384676

IUPACN-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NN1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H20Cl2N4O3S2/c24-17-7-4-8-18(25)16(17)13-19-22(32)29(23(33)34-19)14-20(30)26-28-11-9-27(10-12-28)21(31)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,26,30)/b19-13-
InChIKeyIOIYPKGPVOANSX-UYRXBGFRSA-N
MW535.48 g/mol
LogP3.68
Rot. Bonds5

About N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 53384676) has the molecular formula C23H20Cl2N4O3S2 and a molecular weight of 535.48 g/mol. Its IUPAC name is N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID53384676
Molecular FormulaC23H20Cl2N4O3S2
Molecular Weight535.48 g/mol
Exact Mass534.04
IUPAC NameN-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NN1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H20Cl2N4O3S2/c24-17-7-4-8-18(25)16(17)13-19-22(32)29(23(33)34-19)14-20(30)26-28-11-9-27(10-12-28)21(31)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,26,30)/b19-13-
InChIKeyIOIYPKGPVOANSX-UYRXBGFRSA-N
XLogP3.68
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 53384676) is N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NN1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is IOIYPKGPVOANSX-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3S2/c24-17-7-4-8-18(25)16(17)13-19-22(32)29(23(33)34-19)14-20(30)26-28-11-9-27(10-12-28)21(31)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,26,30)/b19-13-.
What are the key properties of N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 535.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 53384676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).