2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol

C17H14FN3OS — CID 135683950

IUPAC2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccccc1O
InChIInChI=1S/C17H14FN3OS/c1-19-17-21(20-10-12-6-2-5-9-16(12)22)15(11-23-17)13-7-3-4-8-14(13)18/h2-11,22H,1H3/b19-17-,20-10+
InChIKeyTZLLWSMZKATLFC-UISDIUMDSA-N
MW327.38 g/mol
LogP3.47
Rot. Bonds3

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

2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (PubChem CID 135683950) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
PubChem CID135683950
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC Name2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
SMILESC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccccc1O
InChIInChI=1S/C17H14FN3OS/c1-19-17-21(20-10-12-6-2-5-9-16(12)22)15(11-23-17)13-7-3-4-8-14(13)18/h2-11,22H,1H3/b19-17-,20-10+
InChIKeyTZLLWSMZKATLFC-UISDIUMDSA-N
XLogP3.47
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
2-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135401264
4-[[(4-Methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135415472
4-[(E)-[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135519896
4-[(E)-[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135691066
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135691133
4-[(E)-(4-phenyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135691065
2-[(E)-(2-ethylimino-4-phenyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135691245
2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide
CID 135956383
4-[[4-[4-(Difluoromethoxy)phenyl]-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2390235
4-[[4-(4-Fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2393692
3-[[4-(2-Fluorophenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 2393698

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The IUPAC name of 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol (CID 135683950) is 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The canonical SMILES for 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccccc1O.
What is the InChIKey of 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
The InChIKey is TZLLWSMZKATLFC-UISDIUMDSA-N. The full InChI is InChI=1S/C17H14FN3OS/c1-19-17-21(20-10-12-6-2-5-9-16(12)22)15(11-23-17)13-7-3-4-8-14(13)18/h2-11,22H,1H3/b19-17-,20-10+.
What are the key properties of 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol?
2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol has a molecular weight of 327.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol is sourced from PubChem (CID 135683950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).