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

C15H14N4O3S3 — CID 4759846

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCCc1nnc(NC(=O)CCN2C(=O)C(=Cc3ccco3)SC2=S)s1
InChIInChI=1S/C15H14N4O3S3/c1-2-12-17-18-14(25-12)16-11(20)5-6-19-13(21)10(24-15(19)23)8-9-4-3-7-22-9/h3-4,7-8H,2,5-6H2,1H3,(H,16,18,20)
InChIKeyGKKJRGRCWTWZAS-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.92
Rot. Bonds6

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4759846) has the molecular formula C15H14N4O3S3 and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID4759846
Molecular FormulaC15H14N4O3S3
Molecular Weight394.50 g/mol
Exact Mass394.02
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCCc1nnc(NC(=O)CCN2C(=O)C(=Cc3ccco3)SC2=S)s1
InChIInChI=1S/C15H14N4O3S3/c1-2-12-17-18-14(25-12)16-11(20)5-6-19-13(21)10(24-15(19)23)8-9-4-3-7-22-9/h3-4,7-8H,2,5-6H2,1H3,(H,16,18,20)
InChIKeyGKKJRGRCWTWZAS-UHFFFAOYSA-N
XLogP2.92
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.92
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-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204252
3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 6204253
4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 6204339
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3095985
3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 7157799
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
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 2905461
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 6204334
N-(4-acetylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204218
N-(3,4-dimethylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204194
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203524

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4759846) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CCc1nnc(NC(=O)CCN2C(=O)C(=Cc3ccco3)SC2=S)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is GKKJRGRCWTWZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S3/c1-2-12-17-18-14(25-12)16-11(20)5-6-19-13(21)10(24-15(19)23)8-9-4-3-7-22-9/h3-4,7-8H,2,5-6H2,1H3,(H,16,18,20).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 394.50 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4759846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).