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

C23H20BrN2S- — CID 21176725

IUPAC4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
SMILESC=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1cccc2ccccc12.[Br-]
InChIInChI=1S/C23H20N2S.BrH/c1-3-15-25-22(19-13-11-17(2)12-14-19)16-26-23(25)24-21-10-6-8-18-7-4-5-9-20(18)21;/h3-14,16H,1,15H2,2H3;1H/p-1/b24-23-;
InChIKeyGIRIDUIIASLQGY-DCXSSQDFSA-M
MW436.40 g/mol
LogP3.10
Rot. Bonds4

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

4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide (PubChem CID 21176725) has the molecular formula C23H20BrN2S- and a molecular weight of 436.40 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
PubChem CID21176725
Molecular FormulaC23H20BrN2S-
Molecular Weight436.40 g/mol
Exact Mass435.05
IUPAC Name4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
SMILESC=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1cccc2ccccc12.[Br-]
InChIInChI=1S/C23H20N2S.BrH/c1-3-15-25-22(19-13-11-17(2)12-14-19)16-26-23(25)24-21-10-6-8-18-7-4-5-9-20(18)21;/h3-14,16H,1,15H2,2H3;1H/p-1/b24-23-;
InChIKeyGIRIDUIIASLQGY-DCXSSQDFSA-M
XLogP3.10
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.10
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'}

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Related Compounds

4-(4-bromophenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21179317
4-phenyl-N-(4-phenylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125396
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
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-phenyl-3-prop-2-enyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-2-imine
CID 5167345
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
N-(5-methyl-1H-pyrazol-3-yl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine
CID 139219010
3-[4-(4-bromophenyl)-2-naphthalen-1-ylimino-1,3-thiazol-3-yl]propan-1-ol
CID 2268417
(4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazine;hydrochloride
CID 69206071
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(2-phenylethyl)-1,3-thiazol-2-imine
CID 138392955
4-[[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 23734181

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The IUPAC name of 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide (CID 21176725) is 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide.
What is the SMILES notation for 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The canonical SMILES for 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide is C=CCn1c(-c2ccc(C)cc2)cs/c1=N\c1cccc2ccccc12.[Br-].
What is the InChIKey of 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The InChIKey is GIRIDUIIASLQGY-DCXSSQDFSA-M. The full InChI is InChI=1S/C23H20N2S.BrH/c1-3-15-25-22(19-13-11-17(2)12-14-19)16-26-23(25)24-21-10-6-8-18-7-4-5-9-20(18)21;/h3-14,16H,1,15H2,2H3;1H/p-1/b24-23-;.
What are the key properties of 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide has a molecular weight of 436.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide is sourced from PubChem (CID 21176725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).