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

C15H13N3O3S2 — CID 135521588

IUPAC4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C15H13N3O3S2/c1-16-15-18(10(8-23-15)12-3-2-6-22-12)17-7-9-4-5-11(19)14(21)13(9)20/h2-8,19-21H,1H3/b16-15-,17-7+
InChIKeyLBXQSZJEANWEQV-RIAJZNQQSA-N
MW347.42 g/mol
LogP2.81
Rot. Bonds3

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

4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (PubChem CID 135521588) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
PubChem CID135521588
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Name4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
SMILESC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C15H13N3O3S2/c1-16-15-18(10(8-23-15)12-3-2-6-22-12)17-7-9-4-5-11(19)14(21)13(9)20/h2-8,19-21H,1H3/b16-15-,17-7+
InChIKeyLBXQSZJEANWEQV-RIAJZNQQSA-N
XLogP2.81
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.81
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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Related Compounds

(4E)-4-[[[4-(2-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135510264
(4E)-4-[[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)amino]methylidene]-2,3-dihydroxycyclohexa-2,5-dien-1-one
CID 135512407
(4E)-2,3-dihydroxy-4-[[(4-methyl-2-methylimino-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135512411
(4E)-2,3-dihydroxy-4-[[(2-propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521622
2-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135401264
(4E)-2,3-dihydroxy-4-[[[2-(2-methoxyethylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135521591
4-[(E)-(2-cyclohexylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229606
4-[(E)-[2-(2-methylprop-2-enylimino)-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135684468
4-[[4-(2-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 2419000
4-[(2-Propan-2-ylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 2462186
4-[[2-(4-Fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135594272
4-[[4-(4-Fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2,3-triol
CID 135600867

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol (CID 135521588) is 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is C/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
The InChIKey is LBXQSZJEANWEQV-RIAJZNQQSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c1-16-15-18(10(8-23-15)12-3-2-6-22-12)17-7-9-4-5-11(19)14(21)13(9)20/h2-8,19-21H,1H3/b16-15-,17-7+.
What are the key properties of 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol?
4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol has a molecular weight of 347.42 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-methylimino-4-thiophen-2-yl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol is sourced from PubChem (CID 135521588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).