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

C20H14FN3O2S2 — CID 135594272

IUPAC4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(O)c1
InChIInChI=1S/C20H14FN3O2S2/c21-14-4-6-15(7-5-14)23-20-24(17(12-28-20)19-2-1-9-27-19)22-11-13-3-8-16(25)10-18(13)26/h1-12,25-26H/b22-11?,23-20-
InChIKeyOHLKLLNYHBAIOK-BJHJPELQSA-N
MW411.48 g/mol
LogP4.94
Rot. Bonds4

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

4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 135594272) has the molecular formula C20H14FN3O2S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID135594272
Molecular FormulaC20H14FN3O2S2
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC Name4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(O)c1
InChIInChI=1S/C20H14FN3O2S2/c21-14-4-6-15(7-5-14)23-20-24(17(12-28-20)19-2-1-9-27-19)22-11-13-3-8-16(25)10-18(13)26/h1-12,25-26H/b22-11?,23-20-
InChIKeyOHLKLLNYHBAIOK-BJHJPELQSA-N
XLogP4.94
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

(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
2-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135401264
(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
4-[(E)-(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229606
4-[(E)-[4-(4-fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135691066
4-[[4-(4-Fluorophenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2393692
4-[(2-Propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 2462186
N-(4-fluorophenyl)-4-thiophen-2-yl-3-[(2,4,6-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23857627
4-[[4-(4-Fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135548910
4-[[2-(4-Fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135573770
4-[[2-(2,4-Difluorophenyl)imino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135575566
4-[[4-(2-Fluorophenyl)-2-(2-phenylethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135581198

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-1,3-diol?
The IUPAC name of 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 135594272) is 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(C=Nn2c(-c3cccs3)cs/c2=N\c2ccc(F)cc2)c(O)c1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is OHLKLLNYHBAIOK-BJHJPELQSA-N. The full InChI is InChI=1S/C20H14FN3O2S2/c21-14-4-6-15(7-5-14)23-20-24(17(12-28-20)19-2-1-9-27-19)22-11-13-3-8-16(25)10-18(13)26/h1-12,25-26H/b22-11?,23-20-.
What are the key properties of 4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 411.48 g/mol, XLogP of 4.94, 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-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 135594272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).