N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide

C17H15BrN2O2S3 — CID 4038486

IUPACN-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCC=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C17H15BrN2O2S3/c1-2-3-10-20-15(13-6-8-14(18)9-7-13)12-24-17(20)19-25(21,22)16-5-4-11-23-16/h2-9,11-12H,10H2,1H3
InChIKeyZFHBDAXLJNZEHL-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.91
Rot. Bonds5

About N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide

N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 4038486) has the molecular formula C17H15BrN2O2S3 and a molecular weight of 455.42 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide
PubChem CID4038486
Molecular FormulaC17H15BrN2O2S3
Molecular Weight455.42 g/mol
Exact Mass453.95
IUPAC NameN-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCC=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1cccs1
InChIInChI=1S/C17H15BrN2O2S3/c1-2-3-10-20-15(13-6-8-14(18)9-7-13)12-24-17(20)19-25(21,22)16-5-4-11-23-16/h2-9,11-12H,10H2,1H3
InChIKeyZFHBDAXLJNZEHL-UHFFFAOYSA-N
XLogP4.91
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide 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

(E)-4-(4-bromophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
CID 90675461
N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 3438566
N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 3629431
1-({[4-(4-Bromophenyl)-3-ethyl(1,3-thiazolin-2-ylidene)]azamethyl}sulfonyl)-4-fluorobenzene
CID 5826352
1-({[4-(4-Bromophenyl)-3-prop-2-enyl(1,3-thiazolin-2-ylidene)]azamethyl}sulfon yl)-4-fluorobenzene
CID 5879802
N-[(4-bromo-2-fluorophenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 7685512
N-(4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2(3H)-ylidene)benzenesulfonamide
CID 1033384
N-[4-(4-bromophenyl)-3-(prop-2-en-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 1193138
N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide
CID 3410073
4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide
CID 3568258
4-bromo-N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 3574904
N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)thiophene-2-sulfonamide
CID 3895858

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide (CID 4038486) is N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide is CC=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1cccs1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is ZFHBDAXLJNZEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S3/c1-2-3-10-20-15(13-6-8-14(18)9-7-13)12-24-17(20)19-25(21,22)16-5-4-11-23-16/h2-9,11-12H,10H2,1H3.
What are the key properties of N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide?
N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 455.42 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-but-2-enyl-1,3-thiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 4038486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).