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

C21H17N3O3S — CID 2436095

IUPAC4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3ccco3)cs/c2=N\Cc2ccccc2)c(O)c1
InChIInChI=1S/C21H17N3O3S/c25-17-9-8-16(19(26)11-17)13-23-24-18(20-7-4-10-27-20)14-28-21(24)22-12-15-5-2-1-3-6-15/h1-11,13-14,25-26H,12H2/b22-21-,23-13?
InChIKeyMOPGFLFQOQOVAE-RYRILWMESA-N
MW391.45 g/mol
LogP4.20
Rot. Bonds5

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

4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (PubChem CID 2436095) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
PubChem CID2436095
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nn2c(-c3ccco3)cs/c2=N\Cc2ccccc2)c(O)c1
InChIInChI=1S/C21H17N3O3S/c25-17-9-8-16(19(26)11-17)13-23-24-18(20-7-4-10-27-20)14-28-21(24)22-12-15-5-2-1-3-6-15/h1-11,13-14,25-26H,12H2/b22-21-,23-13?
InChIKeyMOPGFLFQOQOVAE-RYRILWMESA-N
XLogP4.20
TPSA83.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
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'}

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Related Compounds

4-[[2-benzylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135814649
4-[[2-benzylimino-4-(2-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135823393
N-benzyl-4-(furan-2-yl)-3-(1H-indol-3-ylmethylideneamino)-1,3-thiazol-2-imine
CID 135573853
N-benzyl-4-(furan-2-yl)-3-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23878510
5-ethoxy-2-[[2-ethylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135838883
N-benzyl-3-(butan-2-ylideneamino)-4-(furan-2-yl)-1,3-thiazol-2-imine
CID 23876038
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
4-bromo-2-[[4-(furan-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135584429
4-[(2-prop-2-enylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135721962
3-[(2,3-dimethoxyphenyl)methylideneamino]-4-(furan-2-yl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 23910705
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026

Frequently Asked Questions

What is the IUPAC name of 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol (CID 2436095) is 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(C=Nn2c(-c3ccco3)cs/c2=N\Cc2ccccc2)c(O)c1.
What is the InChIKey of 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is MOPGFLFQOQOVAE-RYRILWMESA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-17-9-8-16(19(26)11-17)13-23-24-18(20-7-4-10-27-20)14-28-21(24)22-12-15-5-2-1-3-6-15/h1-11,13-14,25-26H,12H2/b22-21-,23-13?.
What are the key properties of 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol?
4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 391.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 2436095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).