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

C17H17N3O4S2 — CID 135521591

IUPAC4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCOCC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3/b18-17-,19-9+
InChIKeyRFMNRVRJCACEGK-PZFQXLDKSA-N
MW391.47 g/mol
LogP2.82
Rot. Bonds6

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

4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (PubChem CID 135521591) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
PubChem CID135521591
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
SMILESCOCC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3/b18-17-,19-9+
InChIKeyRFMNRVRJCACEGK-PZFQXLDKSA-N
XLogP2.82
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.82
H-Bond Donors ≤ 53
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-[[4-(4-cyclohexylphenyl)-2-(2-methoxyethylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 2456857
(Z)-N-(2-methoxyethyl)-3-[(Z)-pyridin-2-ylmethylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 9368245
4-[[2-(3,4-dichlorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135666184
4-[(2-prop-2-enylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,3-diol
CID 135721962
4-[(E)-[4-(furan-2-yl)-2-(3-hydroxypropylimino)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 137206045
4-[[2-benzylimino-4-(2,4-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135841026
2-ethoxy-4-[[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135676743
3-[(2-bromophenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2448034
(Z)-3-[(Z)-(2,4-dimethylphenyl)methylideneamino]-4-(4-fluorophenyl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 7975591
4-[[4-(4-methoxyphenyl)-2-propan-2-ylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135710039
(Z)-N-(2-methoxyethyl)-3-[(Z)-(4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-imine
CID 7975500
(E)-4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-[(E)-(4-methoxyphenyl)methylideneamino]-1,3-thiazol-2-imine
CID 6904251

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol (CID 135521591) is 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is COCC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
The InChIKey is RFMNRVRJCACEGK-PZFQXLDKSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-24-7-6-18-17-20(12(10-26-17)14-3-2-8-25-14)19-9-11-4-5-13(21)16(23)15(11)22/h2-5,8-10,21-23H,6-7H2,1H3/b18-17-,19-9+.
What are the key properties of 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol?
4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol has a molecular weight of 391.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135521591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).