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

C17H18N4O3S3 — CID 6204252

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCCCCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)s1
InChIInChI=1S/C17H18N4O3S3/c1-2-3-6-14-19-20-16(27-14)18-13(22)7-8-21-15(23)12(26-17(21)25)10-11-5-4-9-24-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,20,22)/b12-10+
InChIKeyCRRDVGPKCDDRQX-ZRDIBKRKSA-N
MW422.56 g/mol
LogP3.70
Rot. Bonds8

About 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

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 (PubChem CID 6204252) has the molecular formula C17H18N4O3S3 and a molecular weight of 422.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID6204252
Molecular FormulaC17H18N4O3S3
Molecular Weight422.56 g/mol
Exact Mass422.05
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCCCCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)s1
InChIInChI=1S/C17H18N4O3S3/c1-2-3-6-14-19-20-16(27-14)18-13(22)7-8-21-15(23)12(26-17(21)25)10-11-5-4-9-24-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,20,22)/b12-10+
InChIKeyCRRDVGPKCDDRQX-ZRDIBKRKSA-N
XLogP3.70
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.70
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-ethyl-1,3,4-thiadiazol-2-yl)-3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4759846
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
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6391593
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
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2872859
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 6204334
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
N-(5-butyl-1,3,4-thiadiazol-2-yl)-4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4756970
3-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3095985
N-(4-acetylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204218

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)s1.
What is the InChIKey of 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?
The InChIKey is CRRDVGPKCDDRQX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H18N4O3S3/c1-2-3-6-14-19-20-16(27-14)18-13(22)7-8-21-15(23)12(26-17(21)25)10-11-5-4-9-24-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,18,20,22)/b12-10+.
What are the key properties of 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?
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 has a molecular weight of 422.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6204252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).