N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

C20H18N2O4S2 — CID 3119930

IUPACN-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
SMILESCOc1ccc(C=C2SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C20H18N2O4S2/c1-25-15-9-8-14(10-16(15)26-2)11-17-19(24)22(20(27)28-17)21-18(23)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyBQWQZYSAJNBQKZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.18
Rot. Bonds6

About N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide

N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (PubChem CID 3119930) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
PubChem CID3119930
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC NameN-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
SMILESCOc1ccc(C=C2SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C20H18N2O4S2/c1-25-15-9-8-14(10-16(15)26-2)11-17-19(24)22(20(27)28-17)21-18(23)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,23)
InChIKeyBQWQZYSAJNBQKZ-UHFFFAOYSA-N
XLogP3.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.18
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-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136291
N-[(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 1202414
N-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 2867264
N-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6136129
N-[(5Z)-5-[(4-formylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide
CID 6207675
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 19176712
N-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methoxybenzamide
CID 1385418
2-[2-methoxy-4-[(Z)-[4-oxo-2-sulfanylidene-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 6275414
N-[(5E)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498589
[4-[(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 4834219
[4-[(Z)-(3-acetamido-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 2574532
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-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide (CID 3119930) is N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is COc1ccc(C=C2SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?
The InChIKey is BQWQZYSAJNBQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-25-15-9-8-14(10-16(15)26-2)11-17-19(24)22(20(27)28-17)21-18(23)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H,21,23).
What are the key properties of N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide?
N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide has a molecular weight of 414.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 3119930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).