2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide

C18H20N2O5S3 — CID 94545379

IUPAC2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide
SMILESCOc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3CSC[C@@H]3O)C2=O)c1OC
InChIInChI=1S/C18H20N2O5S3/c1-24-13-5-3-4-10(16(13)25-2)6-14-17(23)20(18(26)28-14)7-15(22)19-11-8-27-9-12(11)21/h3-6,11-12,21H,7-9H2,1-2H3,(H,19,22)/b14-6-/t11-,12+/m1/s1
InChIKeyWVZJUVIFVRIULY-OYPJRYJSSA-N
MW440.57 g/mol
LogP1.50
Rot. Bonds6

About 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide

2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide (PubChem CID 94545379) has the molecular formula C18H20N2O5S3 and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide
PubChem CID94545379
Molecular FormulaC18H20N2O5S3
Molecular Weight440.57 g/mol
Exact Mass440.05
IUPAC Name2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide
SMILESCOc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3CSC[C@@H]3O)C2=O)c1OC
InChIInChI=1S/C18H20N2O5S3/c1-24-13-5-3-4-10(16(13)25-2)6-14-17(23)20(18(26)28-14)7-15(22)19-11-8-27-9-12(11)21/h3-6,11-12,21H,7-9H2,1-2H3,(H,19,22)/b14-6-/t11-,12+/m1/s1
InChIKeyWVZJUVIFVRIULY-OYPJRYJSSA-N
XLogP1.50
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 51.50
H-Bond Donors ≤ 52
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'}

Analyze 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-hydroxythiolan-3-yl)acetamide
CID 71964900
N-(4-hydroxythiolan-3-yl)-2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 45369798
3-benzyl-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2871282
2-[(5Z)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 9153000
2-[(5Z)-5-[[2-(carboxymethoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 14461582
N-benzyl-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629521
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6227091
2-[(5Z)-5-[(3-methoxy-2-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 9153006
2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-phenylacetohydrazide
CID 1352214
N-(4-fluorophenyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629105
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]propanamide
CID 94545387
4-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4S)-4-hydroxythiolan-3-yl]butanamide
CID 51825077

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide?
The IUPAC name of 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide (CID 94545379) is 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide?
The canonical SMILES for 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide is COc1cccc(/C=C2\SC(=S)N(CC(=O)N[C@@H]3CSC[C@@H]3O)C2=O)c1OC.
What is the InChIKey of 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide?
The InChIKey is WVZJUVIFVRIULY-OYPJRYJSSA-N. The full InChI is InChI=1S/C18H20N2O5S3/c1-24-13-5-3-4-10(16(13)25-2)6-14-17(23)20(18(26)28-14)7-15(22)19-11-8-27-9-12(11)21/h3-6,11-12,21H,7-9H2,1-2H3,(H,19,22)/b14-6-/t11-,12+/m1/s1.
What are the key properties of 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide?
2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide has a molecular weight of 440.57 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S,4R)-4-hydroxythiolan-3-yl]acetamide is sourced from PubChem (CID 94545379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).