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

C20H14FN3O3S — CID 135832353

IUPAC4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESOc1ccc(C=Nn2c(-c3ccco3)cs/c2=N\c2ccc(F)cc2)cc1O
InChIInChI=1S/C20H14FN3O3S/c21-14-4-6-15(7-5-14)23-20-24(16(12-28-20)19-2-1-9-27-19)22-11-13-3-8-17(25)18(26)10-13/h1-12,25-26H/b22-11?,23-20-
InChIKeyFRVDJRCNAHHNGN-BJHJPELQSA-N
MW395.42 g/mol
LogP4.47
Rot. Bonds4

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

4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (PubChem CID 135832353) has the molecular formula C20H14FN3O3S and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
PubChem CID135832353
Molecular FormulaC20H14FN3O3S
Molecular Weight395.42 g/mol
Exact Mass395.07
IUPAC Name4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
SMILESOc1ccc(C=Nn2c(-c3ccco3)cs/c2=N\c2ccc(F)cc2)cc1O
InChIInChI=1S/C20H14FN3O3S/c21-14-4-6-15(7-5-14)23-20-24(16(12-28-20)19-2-1-9-27-19)22-11-13-3-8-17(25)18(26)10-13/h1-12,25-26H/b22-11?,23-20-
InChIKeyFRVDJRCNAHHNGN-BJHJPELQSA-N
XLogP4.47
TPSA83.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-(furan-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23822766
4-bromo-2-[[4-(furan-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135584429
5-[[2-ethylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 2366096
4-[[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135723360
4-(furan-2-yl)-N-phenyl-3-(pyridin-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23768904
2-bromo-4-[[2-(2-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-6-methoxyphenol
CID 135778689
N-(2-fluorophenyl)-4-(furan-2-yl)-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23994806
4-(furan-2-yl)-3-[(4-methylsulfanylphenyl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
CID 23820197
4-(2,5-dichlorophenyl)-N-(4-fluorophenyl)-3-(furan-2-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23992503
N,4-bis(4-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23989016
2-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135607258
4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 137206045

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol (CID 135832353) is 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is Oc1ccc(C=Nn2c(-c3ccco3)cs/c2=N\c2ccc(F)cc2)cc1O.
What is the InChIKey of 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
The InChIKey is FRVDJRCNAHHNGN-BJHJPELQSA-N. The full InChI is InChI=1S/C20H14FN3O3S/c21-14-4-6-15(7-5-14)23-20-24(16(12-28-20)19-2-1-9-27-19)22-11-13-3-8-17(25)18(26)10-13/h1-12,25-26H/b22-11?,23-20-.
What are the key properties of 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol?
4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol has a molecular weight of 395.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 135832353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).