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

C20H14FN3O3S2 — CID 135748734

IUPAC4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(O)c1O
InChIInChI=1S/C20H14FN3O3S2/c21-13-4-6-14(7-5-13)23-20-24(15(11-29-20)17-2-1-9-28-17)22-10-12-3-8-16(25)19(27)18(12)26/h1-11,25-27H/b22-10?,23-20-
InChIKeyCGPFLDPTXTYIFR-KFRHFPNJSA-N
MW427.48 g/mol
LogP4.65
Rot. Bonds4

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

4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135748734) has the molecular formula C20H14FN3O3S2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135748734
Molecular FormulaC20H14FN3O3S2
Molecular Weight427.48 g/mol
Exact Mass427.05
IUPAC Name4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESOc1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(O)c1O
InChIInChI=1S/C20H14FN3O3S2/c21-13-4-6-14(7-5-13)23-20-24(15(11-29-20)17-2-1-9-28-17)22-10-12-3-8-16(25)19(27)18(12)26/h1-11,25-27H/b22-10?,23-20-
InChIKeyCGPFLDPTXTYIFR-KFRHFPNJSA-N
XLogP4.65
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': '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

(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)-2,3-dihydroxy-4-[[(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521622
(4E)-2,3-dihydroxy-4-[[(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521588
(4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521591
4-[(E)-(4-cyclopropyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136272896
4-[(E)-(4-cyclopropyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;hydrobromide
CID 136272895
4-[(E)-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol;hydrochloride
CID 136272899
4-[(E)-(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229606
4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135684468
4-[[4-(2-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 2419000
4-[(E)-(4-methyl-2-phenylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229630
4-[(2-Propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 2462186

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135748734) is 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is Oc1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(O)c1O.
What is the InChIKey of 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is CGPFLDPTXTYIFR-KFRHFPNJSA-N. The full InChI is InChI=1S/C20H14FN3O3S2/c21-13-4-6-14(7-5-13)23-20-24(15(11-29-20)17-2-1-9-28-17)22-10-12-3-8-16(25)19(27)18(12)26/h1-11,25-27H/b22-10?,23-20-.
What are the key properties of 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 427.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135748734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).