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

C18H18Cl2N4O3S2 — CID 53384726

IUPACN-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCC(=O)N1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1
InChIInChI=1S/C18H18Cl2N4O3S2/c1-11(25)22-5-7-23(8-6-22)21-16(26)10-24-17(27)15(29-18(24)28)9-12-13(19)3-2-4-14(12)20/h2-4,9H,5-8,10H2,1H3,(H,21,26)/b15-9-
InChIKeyUSNRUHDKHOVYSC-DHDCSXOGSA-N
MW473.41 g/mol
LogP2.39
Rot. Bonds4

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

N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 53384726) has the molecular formula C18H18Cl2N4O3S2 and a molecular weight of 473.41 g/mol. Its IUPAC name is N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID53384726
Molecular FormulaC18H18Cl2N4O3S2
Molecular Weight473.41 g/mol
Exact Mass472.02
IUPAC NameN-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCC(=O)N1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1
InChIInChI=1S/C18H18Cl2N4O3S2/c1-11(25)22-5-7-23(8-6-22)21-16(26)10-24-17(27)15(29-18(24)28)9-12-13(19)3-2-4-14(12)20/h2-4,9H,5-8,10H2,1H3,(H,21,26)/b15-9-
InChIKeyUSNRUHDKHOVYSC-DHDCSXOGSA-N
XLogP2.39
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 52.39
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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Related Compounds

2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-piperazin-1-ylacetamide
CID 53346528
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
propyl 3-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19182392
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
CID 1206074
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252407
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

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylpiperazin-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-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 53384726) is N-(4-acetylpiperazin-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-acetylpiperazin-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-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is CC(=O)N1CCN(NC(=O)CN2C(=O)/C(=C/c3c(Cl)cccc3Cl)SC2=S)CC1.
What is the InChIKey of N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is USNRUHDKHOVYSC-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3S2/c1-11(25)22-5-7-23(8-6-22)21-16(26)10-24-17(27)15(29-18(24)28)9-12-13(19)3-2-4-14(12)20/h2-4,9H,5-8,10H2,1H3,(H,21,26)/b15-9-.
What are the key properties of N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 473.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylpiperazin-1-yl)-2-[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 53384726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).