2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

C22H22FN3O2S — CID 135841511

IUPAC2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESC=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(OC)cc1O
InChIInChI=1S/C22H22FN3O2S/c1-14(2)12-24-22-26(20(13-29-22)16-5-7-17(23)8-6-16)25-15(3)19-10-9-18(28-4)11-21(19)27/h5-11,13,27H,1,12H2,2-4H3/b24-22-,25-15?
InChIKeyRNEYOGIJQGXBAQ-XVOUCCLWSA-N
MW411.50 g/mol
LogP4.82
Rot. Bonds6

About 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol

2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (PubChem CID 135841511) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
PubChem CID135841511
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol
SMILESC=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(OC)cc1O
InChIInChI=1S/C22H22FN3O2S/c1-14(2)12-24-22-26(20(13-29-22)16-5-7-17(23)8-6-16)25-15(3)19-10-9-18(28-4)11-21(19)27/h5-11,13,27H,1,12H2,2-4H3/b24-22-,25-15?
InChIKeyRNEYOGIJQGXBAQ-XVOUCCLWSA-N
XLogP4.82
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The IUPAC name of 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol (CID 135841511) is 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol.
What is the SMILES notation for 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The canonical SMILES for 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is C=C(C)C/N=c1\scc(-c2ccc(F)cc2)n1N=C(C)c1ccc(OC)cc1O.
What is the InChIKey of 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
The InChIKey is RNEYOGIJQGXBAQ-XVOUCCLWSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-14(2)12-24-22-26(20(13-29-22)16-5-7-17(23)8-6-16)25-15(3)19-10-9-18(28-4)11-21(19)27/h5-11,13,27H,1,12H2,2-4H3/b24-22-,25-15?.
What are the key properties of 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol?
2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol has a molecular weight of 411.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[4-(4-fluorophenyl)-2-(2-methylprop-2-enylimino)-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]-5-methoxyphenol is sourced from PubChem (CID 135841511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).