2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide

C32H32Br2N6O6S4 — CID 4756557

IUPAC2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
SMILESO=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccccc3Br)C2=O)SC1=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C32H32Br2N6O6S4/c33-21-13-7-5-11-19(21)27(43)37-35-23(41)15-3-1-9-17-39-29(45)25(49-31(39)47)26-30(46)40(32(48)50-26)18-10-2-4-16-24(42)36-38-28(44)20-12-6-8-14-22(20)34/h5-8,11-14H,1-4,9-10,15-18H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44)
InChIKeyOHHGSXSHYBRRDK-UHFFFAOYSA-N
MW884.72 g/mol
LogP5.49
Rot. Bonds14

About 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide

2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide (PubChem CID 4756557) has the molecular formula C32H32Br2N6O6S4 and a molecular weight of 884.72 g/mol. Its IUPAC name is 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
PubChem CID4756557
Molecular FormulaC32H32Br2N6O6S4
Molecular Weight884.72 g/mol
Exact Mass881.96
IUPAC Name2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
SMILESO=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccccc3Br)C2=O)SC1=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C32H32Br2N6O6S4/c33-21-13-7-5-11-19(21)27(43)37-35-23(41)15-3-1-9-17-39-29(45)25(49-31(39)47)26-30(46)40(32(48)50-26)18-10-2-4-16-24(42)36-38-28(44)20-12-6-8-14-22(20)34/h5-8,11-14H,1-4,9-10,15-18H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44)
InChIKeyOHHGSXSHYBRRDK-UHFFFAOYSA-N
XLogP5.49
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.72
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N'-[4-[(5E)-5-[3-[4-(2-benzoylhydrazinyl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
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2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 11980350
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CID 4757514
3-hydroxy-N'-[6-[5-[3-[6-[2-(3-hydroxybenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 4756527
2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 6202199
2-bromo-N'-[3-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 6531572
2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6202881
3-hydroxy-N'-[4-[5-[3-[4-[2-(3-hydroxybenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4756333
6-[5-[3-[6-(2-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)hexanamide
CID 4756424
2-methoxy-N'-[6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide
CID 4986011

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide (CID 4756557) is 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide is O=C(CCCCCN1C(=O)C(=C2SC(=S)N(CCCCCC(=O)NNC(=O)c3ccccc3Br)C2=O)SC1=S)NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide?
The InChIKey is OHHGSXSHYBRRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Br2N6O6S4/c33-21-13-7-5-11-19(21)27(43)37-35-23(41)15-3-1-9-17-39-29(45)25(49-31(39)47)26-30(46)40(32(48)50-26)18-10-2-4-16-24(42)36-38-28(44)20-12-6-8-14-22(20)34/h5-8,11-14H,1-4,9-10,15-18H2,(H,35,41)(H,36,42)(H,37,43)(H,38,44).
What are the key properties of 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide?
2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide has a molecular weight of 884.72 g/mol, XLogP of 5.49, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[6-[5-[3-[6-[2-(2-bromobenzoyl)hydrazinyl]-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoyl]benzohydrazide is sourced from PubChem (CID 4756557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).