N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C17H12N4O4S2 — CID 4901335

IUPACN-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccco2)SC1=S
InChIInChI=1S/C17H12N4O4S2/c1-9(15(22)18-11-5-2-6-12-14(11)20-25-19-12)21-16(23)13(27-17(21)26)8-10-4-3-7-24-10/h2-9H,1H3,(H,18,22)
InChIKeyRYVAJARSSDXKKF-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.04
Rot. Bonds4

About N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4901335) has the molecular formula C17H12N4O4S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID4901335
Molecular FormulaC17H12N4O4S2
Molecular Weight400.44 g/mol
Exact Mass400.03
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCC(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccco2)SC1=S
InChIInChI=1S/C17H12N4O4S2/c1-9(15(22)18-11-5-2-6-12-14(11)20-25-19-12)21-16(23)13(27-17(21)26)8-10-4-3-7-24-10/h2-9H,1H3,(H,18,22)
InChIKeyRYVAJARSSDXKKF-UHFFFAOYSA-N
XLogP3.04
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.04
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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Related Compounds

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-(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-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-3-methylbutanamide
CID 4893669
N-(2,1,3-benzoxadiazol-4-yl)-6-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4870331
N-benzyl-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16631904
5-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 6533011
6-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]hexanoic acid
CID 16631780
(2S)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 7514088
(2R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 92946553
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)propanamide
CID 16631290
(2R)-2-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoic acid
CID 7656478
N-(2,1,3-benzoxadiazol-4-yl)-4-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4900548

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4901335) is N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CC(C(=O)Nc1cccc2nonc12)N1C(=O)C(=Cc2ccco2)SC1=S.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is RYVAJARSSDXKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S2/c1-9(15(22)18-11-5-2-6-12-14(11)20-25-19-12)21-16(23)13(27-17(21)26)8-10-4-3-7-24-10/h2-9H,1H3,(H,18,22).
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 400.44 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-yl)-2-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4901335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).