2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide

C22H17N3O3S3 — CID 16629491

IUPAC2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1nccs1
InChIInChI=1S/C22H17N3O3S3/c26-19(24-21-23-9-10-30-21)13-25-20(27)18(31-22(25)29)12-16-7-4-8-17(11-16)28-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,24,26)/b18-12-
InChIKeyDKLONDCUUCGPCE-PDGQHHTCSA-N
MW467.60 g/mol
LogP4.56
Rot. Bonds7

About 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 16629491) has the molecular formula C22H17N3O3S3 and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID16629491
Molecular FormulaC22H17N3O3S3
Molecular Weight467.60 g/mol
Exact Mass467.04
IUPAC Name2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1nccs1
InChIInChI=1S/C22H17N3O3S3/c26-19(24-21-23-9-10-30-21)13-25-20(27)18(31-22(25)29)12-16-7-4-8-17(11-16)28-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,24,26)/b18-12-
InChIKeyDKLONDCUUCGPCE-PDGQHHTCSA-N
XLogP4.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.56
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

3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16630011
4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 16630599
2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16629494
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16629482
6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 6203272
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 1382338
2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 2853048
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 6388215
N-(2-methylphenyl)-4-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630094
N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630793
2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 102130307
N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126158957

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 16629491) is 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(CN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1nccs1.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is DKLONDCUUCGPCE-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H17N3O3S3/c26-19(24-21-23-9-10-30-21)13-25-20(27)18(31-22(25)29)12-16-7-4-8-17(11-16)28-14-15-5-2-1-3-6-15/h1-12H,13-14H2,(H,23,24,26)/b18-12-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 467.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 16629491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).