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

C16H16Cl2N4O2S2 — CID 53346528

IUPAC2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide
SMILESO=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NN1CCNCC1
InChIInChI=1S/C16H16Cl2N4O2S2/c17-11-2-1-3-12(18)10(11)8-13-15(24)22(16(25)26-13)9-14(23)20-21-6-4-19-5-7-21/h1-3,8,19H,4-7,9H2,(H,20,23)/b13-8-
InChIKeyOIMJRMXTWBMIIO-JYRVWZFOSA-N
MW431.37 g/mol
LogP2.13
Rot. Bonds4

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

2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide (PubChem CID 53346528) has the molecular formula C16H16Cl2N4O2S2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide
PubChem CID53346528
Molecular FormulaC16H16Cl2N4O2S2
Molecular Weight431.37 g/mol
Exact Mass430.01
IUPAC Name2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide
SMILESO=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NN1CCNCC1
InChIInChI=1S/C16H16Cl2N4O2S2/c17-11-2-1-3-12(18)10(11)8-13-15(24)22(16(25)26-13)9-14(23)20-21-6-4-19-5-7-21/h1-3,8,19H,4-7,9H2,(H,20,23)/b13-8-
InChIKeyOIMJRMXTWBMIIO-JYRVWZFOSA-N
XLogP2.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
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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Related Compounds

N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 53384726
2-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 92971582
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1373063
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 53257036
2-methylpropyl 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 19182395
methyl 4-[[5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylamino]benzoate
CID 4161491
2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-morpholin-4-ylacetamide
CID 1371302
2-[[2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629347
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
2-[(5Z)-5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 16629306
propyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182392
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide?
The IUPAC name of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide (CID 53346528) is 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide?
The canonical SMILES for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide is O=C(CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S)NN1CCNCC1.
What is the InChIKey of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide?
The InChIKey is OIMJRMXTWBMIIO-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H16Cl2N4O2S2/c17-11-2-1-3-12(18)10(11)8-13-15(24)22(16(25)26-13)9-14(23)20-21-6-4-19-5-7-21/h1-3,8,19H,4-7,9H2,(H,20,23)/b13-8-.
What are the key properties of 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide?
2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide has a molecular weight of 431.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide is sourced from PubChem (CID 53346528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).