2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C16H10BrN3O2S2 — CID 3691396

IUPAC2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)C(=Cc2ccncc2)SC1=S)c1ccccc1Br
InChIInChI=1S/C16H10BrN3O2S2/c17-12-4-2-1-3-11(12)14(21)19-20-15(22)13(24-16(20)23)9-10-5-7-18-8-6-10/h1-9H,(H,19,21)
InChIKeyXPDDSMINCNCPTG-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.39
Rot. Bonds3

About 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 3691396) has the molecular formula C16H10BrN3O2S2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID3691396
Molecular FormulaC16H10BrN3O2S2
Molecular Weight420.31 g/mol
Exact Mass418.94
IUPAC Name2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)C(=Cc2ccncc2)SC1=S)c1ccccc1Br
InChIInChI=1S/C16H10BrN3O2S2/c17-12-4-2-1-3-11(12)14(21)19-20-15(22)13(24-16(20)23)9-10-5-7-18-8-6-10/h1-9H,(H,19,21)
InChIKeyXPDDSMINCNCPTG-UHFFFAOYSA-N
XLogP3.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-bromobenzamide
CID 1365745
2-bromo-N-[5-[(3,4-dihydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1365672
3-[4-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413303
N-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-hydroxybenzamide
CID 1382732
2-chloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1382675
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pyridine-3-carboxamide
CID 2788639
4-nitro-N-[(5E)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6348711
2-bromo-N-[(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1389970
N-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-nitrobenzamide
CID 4054249
2-[2-[(E)-[3-[(2-bromobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862610
N-[(5E)-5-[(4-acetamidophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 6446935
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1274211

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 3691396) is 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)C(=Cc2ccncc2)SC1=S)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is XPDDSMINCNCPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3O2S2/c17-12-4-2-1-3-11(12)14(21)19-20-15(22)13(24-16(20)23)9-10-5-7-18-8-6-10/h1-9H,(H,19,21).
What are the key properties of 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 420.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 3691396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).