4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide

C21H22N2O3S2 — CID 6204303

IUPAC4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)c(C)c1
InChIInChI=1S/C21H22N2O3S2/c1-13-10-14(2)19(15(3)11-13)22-18(24)7-4-8-23-20(25)17(28-21(23)27)12-16-6-5-9-26-16/h5-6,9-12H,4,7-8H2,1-3H3,(H,22,24)/b17-12+
InChIKeyNXAVFATXWNHIII-SFQUDFHCSA-N
MW414.55 g/mol
LogP4.82
Rot. Bonds6

About 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide

4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 6204303) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID6204303
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)c(C)c1
InChIInChI=1S/C21H22N2O3S2/c1-13-10-14(2)19(15(3)11-13)22-18(24)7-4-8-23-20(25)17(28-21(23)27)12-16-6-5-9-26-16/h5-6,9-12H,4,7-8H2,1-3H3,(H,22,24)/b17-12+
InChIKeyNXAVFATXWNHIII-SFQUDFHCSA-N
XLogP4.82
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
CID 6204306
4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-iodophenyl)butanamide
CID 4759901
N-(3,4-dimethylphenyl)-3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6204194
4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide
CID 4529574
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]propanehydrazide
CID 4759896
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 6204334
N-(3-chloro-4-fluorophenyl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4033002
3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 3428517
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 4759775
N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204352
10-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429325
6-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)hexanamide
CID 6203473

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide (CID 6204303) is 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)c(C)c1.
What is the InChIKey of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is NXAVFATXWNHIII-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-13-10-14(2)19(15(3)11-13)22-18(24)7-4-8-23-20(25)17(28-21(23)27)12-16-6-5-9-26-16/h5-6,9-12H,4,7-8H2,1-3H3,(H,22,24)/b17-12+.
What are the key properties of 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide?
4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 414.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 6204303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).