2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide

C18H18N4O2S3 — CID 2872859

IUPAC2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCc1nnc(NC(=O)CN2C(=O)C(=Cc3ccccc3)SC2=S)s1
InChIInChI=1S/C18H18N4O2S3/c1-2-3-9-15-20-21-17(27-15)19-14(23)11-22-16(24)13(26-18(22)25)10-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,19,21,23)
InChIKeyCTLQZEGMFHNWLM-UHFFFAOYSA-N
MW418.57 g/mol
LogP3.72
Rot. Bonds7

About 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide

2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 2872859) has the molecular formula C18H18N4O2S3 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID2872859
Molecular FormulaC18H18N4O2S3
Molecular Weight418.57 g/mol
Exact Mass418.06
IUPAC Name2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCCc1nnc(NC(=O)CN2C(=O)C(=Cc3ccccc3)SC2=S)s1
InChIInChI=1S/C18H18N4O2S3/c1-2-3-9-15-20-21-17(27-15)19-14(23)11-22-16(24)13(26-18(22)25)10-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,19,21,23)
InChIKeyCTLQZEGMFHNWLM-UHFFFAOYSA-N
XLogP3.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201746
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-(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
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
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)acetamide
CID 4110178
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
2-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4760473
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
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2886284
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18865012
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,3-oxazol-2-yl)acetamide
CID 46924251
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 6204128

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide (CID 2872859) is 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide is CCCCc1nnc(NC(=O)CN2C(=O)C(=Cc3ccccc3)SC2=S)s1.
What is the InChIKey of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is CTLQZEGMFHNWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S3/c1-2-3-9-15-20-21-17(27-15)19-14(23)11-22-16(24)13(26-18(22)25)10-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,19,21,23).
What are the key properties of 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 418.57 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 2872859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).