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

C19H19N3O3S2 — CID 1371522

IUPAC3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1
InChIInChI=1S/C19H19N3O3S2/c1-3-13-4-6-14(7-5-13)11-15-18(24)22(19(26)27-15)9-8-17(23)20-16-10-12(2)25-21-16/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21,23)/b15-11-
InChIKeyJWOUQMGCYIWFOC-PTNGSMBKSA-N
MW401.51 g/mol
LogP3.78
Rot. Bonds6

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

3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 1371522) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID1371522
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1
InChIInChI=1S/C19H19N3O3S2/c1-3-13-4-6-14(7-5-13)11-15-18(24)22(19(26)27-15)9-8-17(23)20-16-10-12(2)25-21-16/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21,23)/b15-11-
InChIKeyJWOUQMGCYIWFOC-PTNGSMBKSA-N
XLogP3.78
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.78
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

1-(2-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-methyl-isoxazol-3-yl)-amide
CID 3160077
2-methyl-N-(5-methyl-3-isoxazolyl)-3-phenylacrylamide
CID 890161
4-[(5Z)-5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1345688
4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1349482
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(5-methyl-3-isoxazolyl)acetamide
CID 1567476
3-[5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(5-methyl-3-isoxazolyl)propanamide
CID 1636484
3-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 1636485
3-[5-(2-Methoxy-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-N-(5-methyl-isoxazol-3-yl)-propionamide
CID 2271753
N-(5-methyl-1,2-oxazol-3-yl)-2-{[6-methyl-4-oxo-3-(2-phenylethyl)-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-2-yl]sulfanyl}acetamide
CID 4065616
1-(4-ethylphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-oxopyrrolidine-3-carboxamide
CID 3160079
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylacetamide
CID 4882938
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]sulfanyl}-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 3985436

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 1371522) is 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1.
What is the InChIKey of 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is JWOUQMGCYIWFOC-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-3-13-4-6-14(7-5-13)11-15-18(24)22(19(26)27-15)9-8-17(23)20-16-10-12(2)25-21-16/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21,23)/b15-11-.
What are the key properties of 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 401.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 1371522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).