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

C17H12N4O4S2 — CID 6222291

IUPACN-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc2nonc12
InChIInChI=1S/C17H12N4O4S2/c22-14(18-11-4-1-5-12-15(11)20-25-19-12)6-7-21-16(23)13(27-17(21)26)9-10-3-2-8-24-10/h1-5,8-9H,6-7H2,(H,18,22)/b13-9+
InChIKeyJNHAZAQAZXQOPU-UKTHLTGXSA-N
MW400.44 g/mol
LogP3.05
Rot. Bonds5

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

N-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6222291) 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)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID6222291
Molecular FormulaC17H12N4O4S2
Molecular Weight400.44 g/mol
Exact Mass400.03
IUPAC NameN-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESO=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc2nonc12
InChIInChI=1S/C17H12N4O4S2/c22-14(18-11-4-1-5-12-15(11)20-25-19-12)6-7-21-16(23)13(27-17(21)26)9-10-3-2-8-24-10/h1-5,8-9H,6-7H2,(H,18,22)/b13-9+
InChIKeyJNHAZAQAZXQOPU-UKTHLTGXSA-N
XLogP3.05
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.05
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)-6-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4870331
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-(2,1,3-benzoxadiazol-4-yl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4974042
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]propanehydrazide
CID 4759896
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)-3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6227086
N-(2,1,3-benzoxadiazol-4-yl)-4-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4897890
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 7157799
N-(3-chlorophenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204202
N-(3,4-dimethylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204194
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

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-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)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 6222291) is N-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-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)-3-[(5E)-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)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1cccc2nonc12.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is JNHAZAQAZXQOPU-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H12N4O4S2/c22-14(18-11-4-1-5-12-15(11)20-25-19-12)6-7-21-16(23)13(27-17(21)26)9-10-3-2-8-24-10/h1-5,8-9H,6-7H2,(H,18,22)/b13-9+.
What are the key properties of N-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(2,1,3-benzoxadiazol-4-yl)-3-[(5E)-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 3.05, 5 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)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6222291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).