N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

C22H22N2O6S2 — CID 6393254

IUPACN-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1
InChIInChI=1S/C22H22N2O6S2/c1-27-15-7-5-14(6-8-15)23-19(25)12-24-21(26)18(32-22(24)31)11-13-9-16(28-2)20(30-4)17(10-13)29-3/h5-11H,12H2,1-4H3,(H,23,25)/b18-11+
InChIKeyNACNJZDLRSYJOT-WOJGMQOQSA-N
MW474.56 g/mol
LogP3.56
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide

N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6393254) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID6393254
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC NameN-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1
InChIInChI=1S/C22H22N2O6S2/c1-27-15-7-5-14(6-8-15)23-19(25)12-24-21(26)18(32-22(24)31)11-13-9-16(28-2)20(30-4)17(10-13)29-3/h5-11H,12H2,1-4H3,(H,23,25)/b18-11+
InChIKeyNACNJZDLRSYJOT-WOJGMQOQSA-N
XLogP3.56
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 4757990
2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-pyridin-2-ylacetamide
CID 1371702
2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-pyridin-2-ylacetamide
CID 2887018
3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-phenylpropanamide
CID 3137257
2-[4-[[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]phenyl]acetic acid
CID 27425690
N-(3,4-dimethylphenyl)-2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 4303533
N-(3,4-dimethylphenyl)-3-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanamide
CID 3137339
2-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126175770
2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 102130307
N-(4-methoxyphenyl)-2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629189
2-[(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126252044
2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126161237

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 6393254) is N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)SC2=S)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is NACNJZDLRSYJOT-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-27-15-7-5-14(6-8-15)23-19(25)12-24-21(26)18(32-22(24)31)11-13-9-16(28-2)20(30-4)17(10-13)29-3/h5-11H,12H2,1-4H3,(H,23,25)/b18-11+.
What are the key properties of N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 474.56 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(5E)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6393254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).