2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide

C21H16N4O3S2 — CID 4902594

IUPAC2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
SMILESO=C(CN1C(=O)SC(=Cc2ccccc2)C1=O)Nc1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C21H16N4O3S2/c26-18(23-14-6-7-16-15(11-14)24-9-8-22-20(24)29-16)12-25-19(27)17(30-21(25)28)10-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,23,26)
InChIKeyNEVJLKFOUNWBMD-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.64
Rot. Bonds4

About 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide

2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide (PubChem CID 4902594) has the molecular formula C21H16N4O3S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide.

Molecular Properties

Compound Name2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
PubChem CID4902594
Molecular FormulaC21H16N4O3S2
Molecular Weight436.52 g/mol
Exact Mass436.07
IUPAC Name2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
SMILESO=C(CN1C(=O)SC(=Cc2ccccc2)C1=O)Nc1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C21H16N4O3S2/c26-18(23-14-6-7-16-15(11-14)24-9-8-22-20(24)29-16)12-25-19(27)17(30-21(25)28)10-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,23,26)
InChIKeyNEVJLKFOUNWBMD-UHFFFAOYSA-N
XLogP3.64
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The IUPAC name of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide (CID 4902594) is 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide.
What is the SMILES notation for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The canonical SMILES for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide is O=C(CN1C(=O)SC(=Cc2ccccc2)C1=O)Nc1ccc2c(c1)N1CCN=C1S2.
What is the InChIKey of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
The InChIKey is NEVJLKFOUNWBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S2/c26-18(23-14-6-7-16-15(11-14)24-9-8-22-20(24)29-16)12-25-19(27)17(30-21(25)28)10-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,23,26).
What are the key properties of 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide?
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide has a molecular weight of 436.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide is sourced from PubChem (CID 4902594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).