3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide

C16H12BrN3O3S3 — CID 16630018

IUPAC3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S)Nc1nccs1
InChIInChI=1S/C16H12BrN3O3S3/c17-10-1-2-11(21)9(7-10)8-12-14(23)20(16(24)26-12)5-3-13(22)19-15-18-4-6-25-15/h1-2,4,6-8,21H,3,5H2,(H,18,19,22)/b12-8-
InChIKeyDGTARWWLCCHVAG-WQLSENKSSA-N
MW470.40 g/mol
LogP3.84
Rot. Bonds5

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

3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 16630018) has the molecular formula C16H12BrN3O3S3 and a molecular weight of 470.40 g/mol. Its IUPAC name is 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
PubChem CID16630018
Molecular FormulaC16H12BrN3O3S3
Molecular Weight470.40 g/mol
Exact Mass468.92
IUPAC Name3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S)Nc1nccs1
InChIInChI=1S/C16H12BrN3O3S3/c17-10-1-2-11(21)9(7-10)8-12-14(23)20(16(24)26-12)5-3-13(22)19-15-18-4-6-25-15/h1-2,4,6-8,21H,3,5H2,(H,18,19,22)/b12-8-
InChIKeyDGTARWWLCCHVAG-WQLSENKSSA-N
XLogP3.84
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.84
H-Bond Donors ≤ 52
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-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 1345259
3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 2850897
2-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 2853048
3-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 7157799
4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 1346778
3-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 2885999
4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
CID 16630604
4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)butanamide
CID 16630155
6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 6203272
4-[6-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid
CID 16630966
3-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 16630011
6-[(5Z)-5-(anthracen-9-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 16631224

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide (CID 16630018) is 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is O=C(CCN1C(=O)/C(=C/c2cc(Br)ccc2O)SC1=S)Nc1nccs1.
What is the InChIKey of 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is DGTARWWLCCHVAG-WQLSENKSSA-N. The full InChI is InChI=1S/C16H12BrN3O3S3/c17-10-1-2-11(21)9(7-10)8-12-14(23)20(16(24)26-12)5-3-13(22)19-15-18-4-6-25-15/h1-2,4,6-8,21H,3,5H2,(H,18,19,22)/b12-8-.
What are the key properties of 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide?
3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 470.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 16630018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).