4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

C22H14F3N3O2S — CID 135575566

IUPAC4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(F)cc2F)c(O)c1
InChIInChI=1S/C22H14F3N3O2S/c23-15-4-1-13(2-5-15)20-12-31-22(27-19-8-6-16(24)9-18(19)25)28(20)26-11-14-3-7-17(29)10-21(14)30/h1-12,29-30H/b26-11?,27-22-
InChIKeyINMNRRCUAQIPBD-BZIMSJGCSA-N
MW441.43 g/mol
LogP5.16
Rot. Bonds4

About 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135575566) has the molecular formula C22H14F3N3O2S and a molecular weight of 441.43 g/mol. Its IUPAC name is 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135575566
Molecular FormulaC22H14F3N3O2S
Molecular Weight441.43 g/mol
Exact Mass441.08
IUPAC Name4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(F)cc2F)c(O)c1
InChIInChI=1S/C22H14F3N3O2S/c23-15-4-1-13(2-5-15)20-12-31-22(27-19-8-6-16(24)9-18(19)25)28(20)26-11-14-3-7-17(29)10-21(14)30/h1-12,29-30H/b26-11?,27-22-
InChIKeyINMNRRCUAQIPBD-BZIMSJGCSA-N
XLogP5.16
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135575566) is 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(C=Nn2c(-c3ccc(F)cc3)cs/c2=N\c2ccc(F)cc2F)c(O)c1.
What is the InChIKey of 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is INMNRRCUAQIPBD-BZIMSJGCSA-N. The full InChI is InChI=1S/C22H14F3N3O2S/c23-15-4-1-13(2-5-15)20-12-31-22(27-19-8-6-16(24)9-18(19)25)28(20)26-11-14-3-7-17(29)10-21(14)30/h1-12,29-30H/b26-11?,27-22-.
What are the key properties of 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 441.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135575566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).