4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide

C18H17N3O2S3 — CID 1345187

IUPAC4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nccs3)C2=O)cc1
InChIInChI=1S/C18H17N3O2S3/c1-12-4-6-13(7-5-12)11-14-16(23)21(18(24)26-14)9-2-3-15(22)20-17-19-8-10-25-17/h4-8,10-11H,2-3,9H2,1H3,(H,19,20,22)/b14-11-
InChIKeyYUZUWKNZRQJMQM-KAMYIIQDSA-N
MW403.55 g/mol
LogP4.07
Rot. Bonds6

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

4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 1345187) has the molecular formula C18H17N3O2S3 and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
PubChem CID1345187
Molecular FormulaC18H17N3O2S3
Molecular Weight403.55 g/mol
Exact Mass403.05
IUPAC Name4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
SMILESCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nccs3)C2=O)cc1
InChIInChI=1S/C18H17N3O2S3/c1-12-4-6-13(7-5-12)11-14-16(23)21(18(24)26-14)9-2-3-15(22)20-17-19-8-10-25-17/h4-8,10-11H,2-3,9H2,1H3,(H,19,20,22)/b14-11-
InChIKeyYUZUWKNZRQJMQM-KAMYIIQDSA-N
XLogP4.07
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 ≤ 54.07
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-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide (CID 1345187) is 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide is Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3nccs3)C2=O)cc1.
What is the InChIKey of 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is YUZUWKNZRQJMQM-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H17N3O2S3/c1-12-4-6-13(7-5-12)11-14-16(23)21(18(24)26-14)9-2-3-15(22)20-17-19-8-10-25-17/h4-8,10-11H,2-3,9H2,1H3,(H,19,20,22)/b14-11-.
What are the key properties of 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?
4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 403.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 1345187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).