3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide

C19H15BrN2O2S2 — CID 4026460

IUPAC3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide
SMILESO=C(CCSC1=NC(=O)C(=Cc2ccccc2)S1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O2S2/c20-14-6-8-15(9-7-14)21-17(23)10-11-25-19-22-18(24)16(26-19)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,21,23)
InChIKeyLTCMZHBZKFUPCR-UHFFFAOYSA-N
MW447.38 g/mol
LogP5.18
Rot. Bonds5

About 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide

3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide (PubChem CID 4026460) has the molecular formula C19H15BrN2O2S2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide
PubChem CID4026460
Molecular FormulaC19H15BrN2O2S2
Molecular Weight447.38 g/mol
Exact Mass445.98
IUPAC Name3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide
SMILESO=C(CCSC1=NC(=O)C(=Cc2ccccc2)S1)Nc1ccc(Br)cc1
InChIInChI=1S/C19H15BrN2O2S2/c20-14-6-8-15(9-7-14)21-17(23)10-11-25-19-22-18(24)16(26-19)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,21,23)
InChIKeyLTCMZHBZKFUPCR-UHFFFAOYSA-N
XLogP5.18
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(5E)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]sulfanyl]-N-tert-butylpropanamide
CID 6377381
(5E)-5-benzylidene-2-prop-2-enylsulfanyl-1,3-thiazol-4-one
CID 6385639
N-(4-bromophenyl)-3-quinolin-2-ylsulfanylpropanamide
CID 39765764
N-(4-bromophenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23745961
6-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylhexanamide
CID 16630657
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
5-benzylidene-2-methyl-1,3-thiazol-4-one
CID 86629114
(5Z)-5-benzylidene-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3-thiazol-4-one
CID 6309972
N-(4-bromophenyl)-3-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanamide
CID 50930017
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
N-(4-bromophenyl)-3-methylsulfanylpropanamide
CID 43082407
3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)propanamide
CID 16629639

Frequently Asked Questions

What is the IUPAC name of 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide?
The IUPAC name of 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide (CID 4026460) is 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide.
What is the SMILES notation for 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide?
The canonical SMILES for 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide is O=C(CCSC1=NC(=O)C(=Cc2ccccc2)S1)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide?
The InChIKey is LTCMZHBZKFUPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O2S2/c20-14-6-8-15(9-7-14)21-17(23)10-11-25-19-22-18(24)16(26-19)12-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,21,23).
What are the key properties of 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide?
3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide has a molecular weight of 447.38 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-benzylidene-4-oxo-1,3-thiazol-2-yl)sulfanyl]-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 4026460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).