2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide

C19H24N4O4S2 — CID 1206074

IUPAC2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1OC
InChIInChI=1S/C19H24N4O4S2/c1-21-6-8-22(9-7-21)20-17(24)12-23-18(25)16(29-19(23)28)11-13-4-5-14(26-2)15(10-13)27-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,24)
InChIKeyQKULZTQRYPJEHZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.18
Rot. Bonds6

About 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide

2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide (PubChem CID 1206074) has the molecular formula C19H24N4O4S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound Name2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
PubChem CID1206074
Molecular FormulaC19H24N4O4S2
Molecular Weight436.56 g/mol
Exact Mass436.12
IUPAC Name2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide
SMILESCOc1ccc(C=C2SC(=S)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1OC
InChIInChI=1S/C19H24N4O4S2/c1-21-6-8-22(9-7-21)20-17(24)12-23-18(25)16(29-19(23)28)11-13-4-5-14(26-2)15(10-13)27-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,24)
InChIKeyQKULZTQRYPJEHZ-UHFFFAOYSA-N
XLogP1.18
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide (CID 1206074) is 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide is COc1ccc(C=C2SC(=S)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1OC.
What is the InChIKey of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is QKULZTQRYPJEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S2/c1-21-6-8-22(9-7-21)20-17(24)12-23-18(25)16(29-19(23)28)11-13-4-5-14(26-2)15(10-13)27-3/h4-5,10-11H,6-9,12H2,1-3H3,(H,20,24).
What are the key properties of 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide?
2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 436.56 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 1206074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).