N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C19H18N2O4S3 — CID 126349586

IUPACN-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCC
InChIInChI=1S/C19H18N2O4S3/c1-3-24-13-8-7-12(10-14(13)25-4-2)11-16-18(23)21(19(26)28-16)20-17(22)15-6-5-9-27-15/h5-11H,3-4H2,1-2H3,(H,20,22)/b16-11+
InChIKeyHKZFMVLWWLYTCH-LFIBNONCSA-N
MW434.56 g/mol
LogP4.09
Rot. Bonds7

About N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 126349586) has the molecular formula C19H18N2O4S3 and a molecular weight of 434.56 g/mol. Its IUPAC name is N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
PubChem CID126349586
Molecular FormulaC19H18N2O4S3
Molecular Weight434.56 g/mol
Exact Mass434.04
IUPAC NameN-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCC
InChIInChI=1S/C19H18N2O4S3/c1-3-24-13-8-7-12(10-14(13)25-4-2)11-16-18(23)21(19(26)28-16)20-17(22)15-6-5-9-27-15/h5-11H,3-4H2,1-2H3,(H,20,22)/b16-11+
InChIKeyHKZFMVLWWLYTCH-LFIBNONCSA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(5Z)-5-[[3-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126351381
N-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 3542729
N-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126338983
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126356242
N-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 3564136
N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126353311
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 1385418
3-[4-[(E)-(3-benzamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]propanoic acid
CID 27424261
N-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 29402351
2-chloro-N-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200227
ethyl 2-[2-chloro-6-methoxy-4-[[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4084568
N-[(5Z)-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 2717500

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 126349586) is N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OCC.
What is the InChIKey of N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is HKZFMVLWWLYTCH-LFIBNONCSA-N. The full InChI is InChI=1S/C19H18N2O4S3/c1-3-24-13-8-7-12(10-14(13)25-4-2)11-16-18(23)21(19(26)28-16)20-17(22)15-6-5-9-27-15/h5-11H,3-4H2,1-2H3,(H,20,22)/b16-11+.
What are the key properties of N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126349586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).