N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide

C17H11BrN2O2S2 — CID 1365746

IUPACN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccccc1Br
InChIInChI=1S/C17H11BrN2O2S2/c18-13-9-5-4-8-12(13)15(21)19-20-16(22)14(24-17(20)23)10-11-6-2-1-3-7-11/h1-10H,(H,19,21)/b14-10-
InChIKeyBISMKFKDBKNOAU-UVTDQMKNSA-N
MW419.33 g/mol
LogP4.00
Rot. Bonds3

About N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide

N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide (PubChem CID 1365746) has the molecular formula C17H11BrN2O2S2 and a molecular weight of 419.33 g/mol. Its IUPAC name is N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide
PubChem CID1365746
Molecular FormulaC17H11BrN2O2S2
Molecular Weight419.33 g/mol
Exact Mass417.94
IUPAC NameN-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide
SMILESO=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccccc1Br
InChIInChI=1S/C17H11BrN2O2S2/c18-13-9-5-4-8-12(13)15(21)19-20-16(22)14(24-17(20)23)10-11-6-2-1-3-7-11/h1-10H,(H,19,21)/b14-10-
InChIKeyBISMKFKDBKNOAU-UVTDQMKNSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide?
The IUPAC name of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide (CID 1365746) is N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide.
What is the SMILES notation for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide?
The canonical SMILES for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide is O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccccc1Br.
What is the InChIKey of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide?
The InChIKey is BISMKFKDBKNOAU-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H11BrN2O2S2/c18-13-9-5-4-8-12(13)15(21)19-20-16(22)14(24-17(20)23)10-11-6-2-1-3-7-11/h1-10H,(H,19,21)/b14-10-.
What are the key properties of N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide?
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide has a molecular weight of 419.33 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-bromobenzamide is sourced from PubChem (CID 1365746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).