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

C20H21N3O3S2 — CID 1349482

IUPAC4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1
InChIInChI=1S/C20H21N3O3S2/c1-3-14-6-8-15(9-7-14)12-16-19(25)23(20(27)28-16)10-4-5-18(24)21-17-11-13(2)26-22-17/h6-9,11-12H,3-5,10H2,1-2H3,(H,21,22,24)/b16-12-
InChIKeyKFPSWZOLMPYHIP-VBKFSLOCSA-N
MW415.54 g/mol
LogP4.17
Rot. Bonds7

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

4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 1349482) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID1349482
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1
InChIInChI=1S/C20H21N3O3S2/c1-3-14-6-8-15(9-7-14)12-16-19(25)23(20(27)28-16)10-4-5-18(24)21-17-11-13(2)26-22-17/h6-9,11-12H,3-5,10H2,1-2H3,(H,21,22,24)/b16-12-
InChIKeyKFPSWZOLMPYHIP-VBKFSLOCSA-N
XLogP4.17
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 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) is 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(C)on3)C2=O)cc1.
What is the InChIKey of 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is KFPSWZOLMPYHIP-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-3-14-6-8-15(9-7-14)12-16-19(25)23(20(27)28-16)10-4-5-18(24)21-17-11-13(2)26-22-17/h6-9,11-12H,3-5,10H2,1-2H3,(H,21,22,24)/b16-12-.
What are the key properties of 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 415.54 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 1349482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).