N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide

C26H24BrN2S2- — CID 21203718

IUPACN-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
SMILESC=CCn1c(-c2ccc(SC)cc2)c(-c2ccccc2)s/c1=N\c1ccc(C)cc1.[Br-]
InChIInChI=1S/C26H24N2S2.BrH/c1-4-18-28-24(20-12-16-23(29-3)17-13-20)25(21-8-6-5-7-9-21)30-26(28)27-22-14-10-19(2)11-15-22;/h4-17H,1,18H2,2-3H3;1H/p-1/b27-26-;
InChIKeyAQKDCWGBHBDUOB-JTHROIFXSA-M
MW508.53 g/mol
LogP4.34
Rot. Bonds6

About N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide

N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide (PubChem CID 21203718) has the molecular formula C26H24BrN2S2- and a molecular weight of 508.53 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
PubChem CID21203718
Molecular FormulaC26H24BrN2S2-
Molecular Weight508.53 g/mol
Exact Mass507.06
IUPAC NameN-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
SMILESC=CCn1c(-c2ccc(SC)cc2)c(-c2ccccc2)s/c1=N\c1ccc(C)cc1.[Br-]
InChIInChI=1S/C26H24N2S2.BrH/c1-4-18-28-24(20-12-16-23(29-3)17-13-20)25(21-8-6-5-7-9-21)30-26(28)27-22-14-10-19(2)11-15-22;/h4-17H,1,18H2,2-3H3;1H/p-1/b27-26-;
InChIKeyAQKDCWGBHBDUOB-JTHROIFXSA-M
XLogP4.34
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4,5-diphenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)benzenesulfonamide
CID 72581893
3-[(5-methyl-4-phenyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)amino]phenol
CID 2131748
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-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
2-[(5-methyl-1H-pyrazol-3-yl)imino]-5,6-diphenyl-3-prop-2-enyl-1,3-thiazin-4-one
CID 177414368
1-methyl-4-[4-(4-methylsulfanylphenyl)phenyl]benzene
CID 130214671
N-(4-methylphenyl)-4-(3-nitrophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 23731581
N-[5-(4-fluorophenyl)-4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene]benzenesulfonamide
CID 72581892
4-(4-methylphenyl)-N-naphthalen-1-yl-3-prop-2-enyl-1,3-thiazol-2-imine bromide
CID 21176725
2-methylsulfanyl-4,5-diphenyl-1-prop-2-enylimidazole
CID 102517224
N-[2-(2,3-dichlorophenyl)imino-4-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-5-yl]acetamide
CID 44615145

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The IUPAC name of N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide (CID 21203718) is N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide.
What is the SMILES notation for N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The canonical SMILES for N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide is C=CCn1c(-c2ccc(SC)cc2)c(-c2ccccc2)s/c1=N\c1ccc(C)cc1.[Br-].
What is the InChIKey of N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
The InChIKey is AQKDCWGBHBDUOB-JTHROIFXSA-M. The full InChI is InChI=1S/C26H24N2S2.BrH/c1-4-18-28-24(20-12-16-23(29-3)17-13-20)25(21-8-6-5-7-9-21)30-26(28)27-22-14-10-19(2)11-15-22;/h4-17H,1,18H2,2-3H3;1H/p-1/b27-26-;.
What are the key properties of N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide?
N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide has a molecular weight of 508.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-phenyl-3-prop-2-enyl-1,3-thiazol-2-imine bromide is sourced from PubChem (CID 21203718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).