4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

C17H17N3O5S — CID 137206045

IUPAC4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESOCCC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H17N3O5S/c21-7-2-6-18-17-20(12(10-26-17)14-3-1-8-25-14)19-9-11-4-5-13(22)16(24)15(11)23/h1,3-5,8-10,21-24H,2,6-7H2/b18-17-,19-9+
InChIKeyIBFGVTLUYDECOP-PZFQXLDKSA-N
MW375.41 g/mol
LogP2.09
Rot. Bonds6

About 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol

4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 137206045) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID137206045
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESOCCC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H17N3O5S/c21-7-2-6-18-17-20(12(10-26-17)14-3-1-8-25-14)19-9-11-4-5-13(22)16(24)15(11)23/h1,3-5,8-10,21-24H,2,6-7H2/b18-17-,19-9+
InChIKeyIBFGVTLUYDECOP-PZFQXLDKSA-N
XLogP2.09
TPSA123.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[[2-benzylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 2436095
5-ethoxy-2-[[2-ethylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135838883
4-bromo-2-[[4-(furan-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135584429
4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135521591
2-[(E)-[4-(furan-2-yl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135607258
4-(furan-2-yl)-3-(furan-2-ylmethylideneamino)-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
CID 23907790
5-[[2-ethylimino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 2366096
4-[[2-(4-fluorophenyl)imino-4-(furan-2-yl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135832353
3-[(2,3-dimethoxyphenyl)methylideneamino]-4-(furan-2-yl)-N-(2-phenylethyl)-1,3-thiazol-2-imine
CID 23910705
3-[(5-bromo-1H-indol-3-yl)methylideneamino]-N-ethyl-4-(furan-2-yl)-1,3-thiazol-2-imine
CID 135580167
4-[[4-(1-benzofuran-2-yl)-2-phenylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135772424
4-[[3-[(2,3-dihydroxyphenyl)methylideneamino]-4-(furan-2-yl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 135713273

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 137206045) is 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is OCCC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is IBFGVTLUYDECOP-PZFQXLDKSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-7-2-6-18-17-20(12(10-26-17)14-3-1-8-25-14)19-9-11-4-5-13(22)16(24)15(11)23/h1,3-5,8-10,21-24H,2,6-7H2/b18-17-,19-9+.
What are the key properties of 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 375.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 137206045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).