N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide

C20H16N4O4S — CID 4900548

IUPACN-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCC(C)N1C(=O)SC(=Cc2ccc(C(=O)Nc3cccc4nonc34)cc2)C1=O
InChIInChI=1S/C20H16N4O4S/c1-11(2)24-19(26)16(29-20(24)27)10-12-6-8-13(9-7-12)18(25)21-14-4-3-5-15-17(14)23-28-22-15/h3-11H,1-2H3,(H,21,25)
InChIKeyXWZYISGFAZYFBE-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.92
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 4900548) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
PubChem CID4900548
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
SMILESCC(C)N1C(=O)SC(=Cc2ccc(C(=O)Nc3cccc4nonc34)cc2)C1=O
InChIInChI=1S/C20H16N4O4S/c1-11(2)24-19(26)16(29-20(24)27)10-12-6-8-13(9-7-12)18(25)21-14-4-3-5-15-17(14)23-28-22-15/h3-11H,1-2H3,(H,21,25)
InChIKeyXWZYISGFAZYFBE-UHFFFAOYSA-N
XLogP3.92
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.92
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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Related Compounds

N-(2,1,3-benzoxadiazol-4-yl)-2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide
CID 4893669
N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4901335
N-(2,1,3-benzoxadiazol-4-yl)-2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4893917
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4893306
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6237286
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4894580
N-(2,1,3-benzoxadiazol-4-yl)acetamide
CID 585399
3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1209892
(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 7326477
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6222291
N-(2,1,3-benzoxadiazol-4-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 56730821
4-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6342625

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 4900548) is N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide is CC(C)N1C(=O)SC(=Cc2ccc(C(=O)Nc3cccc4nonc34)cc2)C1=O.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
The InChIKey is XWZYISGFAZYFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c1-11(2)24-19(26)16(29-20(24)27)10-12-6-8-13(9-7-12)18(25)21-14-4-3-5-15-17(14)23-28-22-15/h3-11H,1-2H3,(H,21,25).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide?
N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 408.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 4900548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).