2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

C19H16BrN3O4S2 — CID 6204364

IUPAC2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESO=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C19H16BrN3O4S2/c20-14-7-2-1-6-13(14)17(25)22-21-16(24)8-3-9-23-18(26)15(29-19(23)28)11-12-5-4-10-27-12/h1-2,4-7,10-11H,3,8-9H2,(H,21,24)(H,22,25)/b15-11+
InChIKeyNCWCXDPRKQEJSU-RVDMUPIBSA-N
MW494.39 g/mol
LogP3.48
Rot. Bonds6

About 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide

2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (PubChem CID 6204364) has the molecular formula C19H16BrN3O4S2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
PubChem CID6204364
Molecular FormulaC19H16BrN3O4S2
Molecular Weight494.39 g/mol
Exact Mass492.98
IUPAC Name2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
SMILESO=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NNC(=O)c1ccccc1Br
InChIInChI=1S/C19H16BrN3O4S2/c20-14-7-2-1-6-13(14)17(25)22-21-16(24)8-3-9-23-18(26)15(29-19(23)28)11-12-5-4-10-27-12/h1-2,4-7,10-11H,3,8-9H2,(H,21,24)(H,22,25)/b15-11+
InChIKeyNCWCXDPRKQEJSU-RVDMUPIBSA-N
XLogP3.48
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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

N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6204352
N'-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-hydroxybenzohydrazide
CID 20995111
2-chloro-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4759867
3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]propanehydrazide
CID 4759896
N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-methoxybenzohydrazide
CID 4759865
2-bromo-N'-[4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4762438
2-bromo-N'-[4-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 4757514
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
2-bromo-N'-[4-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 6202881
N'-(benzenesulfonyl)-4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
CID 6204370
N'-[3-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-4-carbohydrazide
CID 4759877
2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 6202199

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide (CID 6204364) is 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)NNC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
The InChIKey is NCWCXDPRKQEJSU-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H16BrN3O4S2/c20-14-7-2-1-6-13(14)17(25)22-21-16(24)8-3-9-23-18(26)15(29-19(23)28)11-12-5-4-10-27-12/h1-2,4-7,10-11H,3,8-9H2,(H,21,24)(H,22,25)/b15-11+.
What are the key properties of 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide?
2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide has a molecular weight of 494.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide is sourced from PubChem (CID 6204364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).