3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

C20H18FN3OS — CID 23879874

IUPAC3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1cccc(O)c1
InChIInChI=1S/C20H18FN3OS/c1-14(2)11-22-20-24(23-12-15-6-5-7-16(25)10-15)19(13-26-20)17-8-3-4-9-18(17)21/h3-10,12-13,25H,1,11H2,2H3/b22-20-,23-12?
InChIKeyJNOMTHXMNRAFBB-LOHGNFSGSA-N
MW367.45 g/mol
LogP4.42
Rot. Bonds5

About 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol

3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 23879874) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID23879874
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC Name3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1cccc(O)c1
InChIInChI=1S/C20H18FN3OS/c1-14(2)11-22-20-24(23-12-15-6-5-7-16(25)10-15)19(13-26-20)17-8-3-4-9-18(17)21/h3-10,12-13,25H,1,11H2,2H3/b22-20-,23-12?
InChIKeyJNOMTHXMNRAFBB-LOHGNFSGSA-N
XLogP4.42
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.42
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol (CID 23879874) is 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is C=C(C)C/N=c1\scc(-c2ccccc2F)n1N=Cc1cccc(O)c1.
What is the InChIKey of 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is JNOMTHXMNRAFBB-LOHGNFSGSA-N. The full InChI is InChI=1S/C20H18FN3OS/c1-14(2)11-22-20-24(23-12-15-6-5-7-16(25)10-15)19(13-26-20)17-8-3-4-9-18(17)21/h3-10,12-13,25H,1,11H2,2H3/b22-20-,23-12?.
What are the key properties of 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol?
3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 367.45 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 23879874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).