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

C22H20N2O4S2 — CID 1370588

IUPACN-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C22H20N2O4S2/c1-2-14-3-5-15(6-4-14)11-19-21(26)24(22(29)30-19)10-9-20(25)23-16-7-8-17-18(12-16)28-13-27-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,25)/b19-11-
InChIKeyFMVYPNQMOQMKMI-ODLFYWEKSA-N
MW440.55 g/mol
LogP4.21
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 1370588) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
PubChem CID1370588
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
SMILESCCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1
InChIInChI=1S/C22H20N2O4S2/c1-2-14-3-5-15(6-4-14)11-19-21(26)24(22(29)30-19)10-9-20(25)23-16-7-8-17-18(12-16)28-13-27-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,25)/b19-11-
InChIKeyFMVYPNQMOQMKMI-ODLFYWEKSA-N
XLogP4.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.21
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

N-(1,3-benzodioxol-5-yl)-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 2886797
5-[3-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-carboxyphenolate
CID 54684006
5-[3-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-carboxyphenolate
CID 54728083
N-(1,3-benzodioxol-5-yl)-4-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 4758243
N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 6202135
N-(1,3-benzodioxol-5-yl)-3-[5-[3-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4756047
ethyl 4-[6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoate
CID 4759340
N-(4-ethoxyphenyl)-3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 2268525
N-(4-acetylphenyl)-6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759336
3-[3-[(5E)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 2049027
6-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)hexanamide
CID 4759321
3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 1371276

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 1370588) is N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is FMVYPNQMOQMKMI-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-2-14-3-5-15(6-4-14)11-19-21(26)24(22(29)30-19)10-9-20(25)23-16-7-8-17-18(12-16)28-13-27-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,25)/b19-11-.
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?
N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 440.55 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 1370588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).