3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

C18H17N3O2S3 — CID 2885999

IUPAC3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCCc1ccc(C=C2SC(=S)N(CCC(=O)Nc3nccs3)C2=O)cc1
InChIInChI=1S/C18H17N3O2S3/c1-2-12-3-5-13(6-4-12)11-14-16(23)21(18(24)26-14)9-7-15(22)20-17-19-8-10-25-17/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,20,22)
InChIKeyHHZKSFDEOVINOY-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.94
Rot. Bonds6

About 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 2885999) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID2885999
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC Name3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESCCc1ccc(C=C2SC(=S)N(CCC(=O)Nc3nccs3)C2=O)cc1
InChIInChI=1S/C18H17N3O2S3/c1-2-12-3-5-13(6-4-12)11-14-16(23)21(18(24)26-14)9-7-15(22)20-17-19-8-10-25-17/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,20,22)
InChIKeyHHZKSFDEOVINOY-UHFFFAOYSA-N
XLogP3.94
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 6203272
3-[(5Z)-5-[(4-cyclohexyloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 18808213
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16629482
3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 1345259
2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 2853048
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-(4-ethoxyphenyl)-3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2268525
3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16630011
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 2850897
2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16629494
3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16630018
4-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 2913191

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 2885999) is 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is CCc1ccc(C=C2SC(=S)N(CCC(=O)Nc3nccs3)C2=O)cc1.
What is the InChIKey of 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is HHZKSFDEOVINOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c1-2-12-3-5-13(6-4-12)11-14-16(23)21(18(24)26-14)9-7-15(22)20-17-19-8-10-25-17/h3-6,8,10-11H,2,7,9H2,1H3,(H,19,20,22).
What are the key properties of 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 403.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2885999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).