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

C20H13F2N3O3S2 — CID 135749284

IUPAC4-[[2-(2,4-difluorophenyl)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)cc2F)c(O)c1O
InChIInChI=1S/C20H13F2N3O3S2/c21-12-4-5-14(13(22)8-12)24-20-25(15(10-30-20)17-2-1-7-29-17)23-9-11-3-6-16(26)19(28)18(11)27/h1-10,26-28H/b23-9?,24-20-
InChIKeyDBZKYRWNWAXEDF-HQQGAEDPSA-N
MW445.47 g/mol
LogP4.79
Rot. Bonds4

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

4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135749284) has the molecular formula C20H13F2N3O3S2 and a molecular weight of 445.47 g/mol. Its IUPAC name is 4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135749284
Molecular FormulaC20H13F2N3O3S2
Molecular Weight445.47 g/mol
Exact Mass445.04
IUPAC Name4-[[2-(2,4-difluorophenyl)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)cc2F)c(O)c1O
InChIInChI=1S/C20H13F2N3O3S2/c21-12-4-5-14(13(22)8-12)24-20-25(15(10-30-20)17-2-1-7-29-17)23-9-11-3-6-16(26)19(28)18(11)27/h1-10,26-28H/b23-9?,24-20-
InChIKeyDBZKYRWNWAXEDF-HQQGAEDPSA-N
XLogP4.79
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.79
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135749284) is 4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-(2,4-difluorophenyl)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)cc2F)c(O)c1O.
What is the InChIKey of 4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is DBZKYRWNWAXEDF-HQQGAEDPSA-N. The full InChI is InChI=1S/C20H13F2N3O3S2/c21-12-4-5-14(13(22)8-12)24-20-25(15(10-30-20)17-2-1-7-29-17)23-9-11-3-6-16(26)19(28)18(11)27/h1-10,26-28H/b23-9?,24-20-.
What are the key properties of 4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 445.47 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-difluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135749284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).