4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

C20H17F2N3O3S — CID 2393664

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(O)cc1O
InChIInChI=1S/C20H17F2N3O3S/c1-2-9-23-20-25(24-11-14-3-6-15(26)10-18(14)27)17(12-29-20)13-4-7-16(8-5-13)28-19(21)22/h2-8,10-12,19,26-27H,1,9H2/b23-20-,24-11?
InChIKeyWQPALSYRUOEORL-IAMPVFOGSA-N
MW417.44 g/mol
LogP4.20
Rot. Bonds7

About 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol

4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 2393664) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID2393664
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESC=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(O)cc1O
InChIInChI=1S/C20H17F2N3O3S/c1-2-9-23-20-25(24-11-14-3-6-15(26)10-18(14)27)17(12-29-20)13-4-7-16(8-5-13)28-19(21)22/h2-8,10-12,19,26-27H,1,9H2/b23-20-,24-11?
InChIKeyWQPALSYRUOEORL-IAMPVFOGSA-N
XLogP4.20
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.20
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 2393664) is 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is C=CC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1ccc(O)cc1O.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is WQPALSYRUOEORL-IAMPVFOGSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-2-9-23-20-25(24-11-14-3-6-15(26)10-18(14)27)17(12-29-20)13-4-7-16(8-5-13)28-19(21)22/h2-8,10-12,19,26-27H,1,9H2/b23-20-,24-11?.
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 417.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 2393664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).