N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C20H20N2O4S3 — CID 126353311

IUPACN-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC
InChIInChI=1S/C20H20N2O4S3/c1-4-12(2)26-14-8-7-13(10-15(14)25-3)11-17-19(24)22(20(27)29-17)21-18(23)16-6-5-9-28-16/h5-12H,4H2,1-3H3,(H,21,23)/b17-11-/t12-/m1/s1
InChIKeyQAPARZDCYWOQBH-ZSAINHDTSA-N
MW448.59 g/mol
LogP4.48
Rot. Bonds7

About N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 126353311) has the molecular formula C20H20N2O4S3 and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
PubChem CID126353311
Molecular FormulaC20H20N2O4S3
Molecular Weight448.59 g/mol
Exact Mass448.06
IUPAC NameN-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
SMILESCC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC
InChIInChI=1S/C20H20N2O4S3/c1-4-12(2)26-14-8-7-13(10-15(14)25-3)11-17-19(24)22(20(27)29-17)21-18(23)16-6-5-9-28-16/h5-12H,4H2,1-3H3,(H,21,23)/b17-11-/t12-/m1/s1
InChIKeyQAPARZDCYWOQBH-ZSAINHDTSA-N
XLogP4.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.48
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-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 3564136
N-[(5E)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126349586
2-chloro-N-[(5Z)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200151
N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 2717505
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
N-[(5E)-5-[(2-methoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126339096
N-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 3542729
N-[(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-chlorobenzamide
CID 126346248
methyl 4-[(E)-[4-oxo-2-sulfanylidene-3-(thiophene-2-carbonylamino)-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 126344462
N-[(5E)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
CID 126338983
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
2-chloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240195

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 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) is N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is CC[C@@H](C)Oc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC.
What is the InChIKey of N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is QAPARZDCYWOQBH-ZSAINHDTSA-N. The full InChI is InChI=1S/C20H20N2O4S3/c1-4-12(2)26-14-8-7-13(10-15(14)25-3)11-17-19(24)22(20(27)29-17)21-18(23)16-6-5-9-28-16/h5-12H,4H2,1-3H3,(H,21,23)/b17-11-/t12-/m1/s1.
What are the key properties of N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?
N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126353311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).