4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide

C22H17Br2N2S- — CID 21179317

IUPAC4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
SMILESC=CCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc2ccccc12.[Br-]
InChIInChI=1S/C22H17BrN2S.BrH/c1-2-14-25-21(17-10-12-18(23)13-11-17)15-26-22(25)24-20-9-5-7-16-6-3-4-8-19(16)20;/h2-13,15H,1,14H2;1H/p-1/b24-22-;
InChIKeyJIBSTQLWGPVMAV-WKKHQKTCSA-M
MW501.27 g/mol
LogP3.55
Rot. Bonds4

About 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide

4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide (PubChem CID 21179317) has the molecular formula C22H17Br2N2S- and a molecular weight of 501.27 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
PubChem CID21179317
Molecular FormulaC22H17Br2N2S-
Molecular Weight501.27 g/mol
Exact Mass498.95
IUPAC Name4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
SMILESC=CCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc2ccccc12.[Br-]
InChIInChI=1S/C22H17BrN2S.BrH/c1-2-14-25-21(17-10-12-18(23)13-11-17)15-26-22(25)24-20-9-5-7-16-6-3-4-8-19(16)20;/h2-13,15H,1,14H2;1H/p-1/b24-22-;
InChIKeyJIBSTQLWGPVMAV-WKKHQKTCSA-M
XLogP3.55
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide 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

4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21176725
3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol
CID 2268417
4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125396
4-phenyl-N-[4-[(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenyl]-3-prop-2-enyl-1,3-thiazol-2-imine
CID 9498727
4-bromo-N-[(E)-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide;hydrobromide
CID 66557607
(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 69206071
4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide
CID 21203055
N-[4-(4-bromophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 3629431
4-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 5167345
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
N-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 139219010
(E)-4-(4-bromophenyl)-3-ethyl-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-imine
CID 10547399

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The IUPAC name of 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide (CID 21179317) is 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide.
What is the SMILES notation for 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The canonical SMILES for 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide is C=CCn1c(-c2ccc(Br)cc2)cs/c1=N\c1cccc2ccccc12.[Br-].
What is the InChIKey of 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The InChIKey is JIBSTQLWGPVMAV-WKKHQKTCSA-M. The full InChI is InChI=1S/C22H17BrN2S.BrH/c1-2-14-25-21(17-10-12-18(23)13-11-17)15-26-22(25)24-20-9-5-7-16-6-3-4-8-19(16)20;/h2-13,15H,1,14H2;1H/p-1/b24-22-;.
What are the key properties of 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide has a molecular weight of 501.27 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide is sourced from PubChem (CID 21179317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).