4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine

C21H20FN3S2 — CID 23790499

IUPAC4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc(SC)cc1
InChIInChI=1S/C21H20FN3S2/c1-15(2)12-23-21-25(24-13-16-8-10-17(26-3)11-9-16)20(14-27-21)18-6-4-5-7-19(18)22/h4-11,13-14H,1,12H2,2-3H3/b23-21-,24-13?
InChIKeyWDACIIVXKUBSGX-NYHUNQEVSA-N
MW397.54 g/mol
LogP5.44
Rot. Bonds6

About 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine

4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 23790499) has the molecular formula C21H20FN3S2 and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID23790499
Molecular FormulaC21H20FN3S2
Molecular Weight397.54 g/mol
Exact Mass397.11
IUPAC Name4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc(SC)cc1
InChIInChI=1S/C21H20FN3S2/c1-15(2)12-23-21-25(24-13-16-8-10-17(26-3)11-9-16)20(14-27-21)18-6-4-5-7-19(18)22/h4-11,13-14H,1,12H2,2-3H3/b23-21-,24-13?
InChIKeyWDACIIVXKUBSGX-NYHUNQEVSA-N
XLogP5.44
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(benzylideneamino)-4-(2-fluorophenyl)-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23911393
4-(2-methoxyphenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23824278
4-[[4-(2,4-dichlorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135709953
(Z)-4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(Z)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ylideneamino]-1,3-thiazol-2-imine
CID 6088460
4-(4-fluorophenyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 2401260
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-N-ethyl-4-(2-fluorophenyl)-1,3-thiazol-2-imine
CID 2401844
(Z)-N-ethyl-4-(2-fluorophenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 7974902
4-(2-methoxyphenyl)-N-(2-methylprop-2-enyl)-3-[(3-methylthiophen-2-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23739770
4-[[4-methyl-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135739887
N-benzyl-4-methyl-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23736817
(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6901121
3-[(2,6-difluorophenyl)methylideneamino]-4-(2-fluorophenyl)-N-methyl-1,3-thiazol-2-imine
CID 45115437

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 23790499) is 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1ccc(SC)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is WDACIIVXKUBSGX-NYHUNQEVSA-N. The full InChI is InChI=1S/C21H20FN3S2/c1-15(2)12-23-21-25(24-13-16-8-10-17(26-3)11-9-16)20(14-27-21)18-6-4-5-7-19(18)22/h4-11,13-14H,1,12H2,2-3H3/b23-21-,24-13?.
What are the key properties of 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine?
4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 397.54 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-(2-methylprop-2-enyl)-3-[(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 23790499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).