4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

C21H20FN3O2S — CID 135553958

IUPAC4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C21H20FN3O2S/c1-13(2)11-23-21-25(19(12-28-21)15-4-6-16(22)7-5-15)24-14(3)18-9-8-17(26)10-20(18)27/h4-10,12,26-27H,1,11H2,2-3H3/b23-21-,24-14?
InChIKeyKUZNVXYEMQDPRW-VPPYWVBKSA-N
MW397.48 g/mol
LogP4.52
Rot. Bonds5

About 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol

4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (PubChem CID 135553958) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
PubChem CID135553958
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol
SMILESC=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(O)cc1O
InChIInChI=1S/C21H20FN3O2S/c1-13(2)11-23-21-25(19(12-28-21)15-4-6-16(22)7-5-15)24-14(3)18-9-8-17(26)10-20(18)27/h4-10,12,26-27H,1,11H2,2-3H3/b23-21-,24-14?
InChIKeyKUZNVXYEMQDPRW-VPPYWVBKSA-N
XLogP4.52
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(4E)-3-hydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135415484
(E)-4-(2,4-dimethoxyphenyl)-3-[(E)-1-(4-methoxyphenyl)ethylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 9608901
4-[(E)-[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135613889
4-[(E)-[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135691066
2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135841511
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
4-(4-fluorophenyl)-N-methyl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 2383719
4-[[4-[4-(Difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2393664
4-[[4-(4-Fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2393692
2-[[4-(2-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 2393701

Frequently Asked Questions

What is the IUPAC name of 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol (CID 135553958) is 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is C=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(O)cc1O.
What is the InChIKey of 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
The InChIKey is KUZNVXYEMQDPRW-VPPYWVBKSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-13(2)11-23-21-25(19(12-28-21)15-4-6-16(22)7-5-15)24-14(3)18-9-8-17(26)10-20(18)27/h4-10,12,26-27H,1,11H2,2-3H3/b23-21-,24-14?.
What are the key properties of 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol?
4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol has a molecular weight of 397.48 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135553958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).