4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol

C22H18N4O4S2 — CID 135608110

IUPAC4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol
SMILESOc1ccc(/C(Cc2cscn2)=N\N=C(/Cc2cscn2)c2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C22H18N4O4S2/c27-15-1-3-17(21(29)7-15)19(5-13-9-31-11-23-13)25-26-20(6-14-10-32-12-24-14)18-4-2-16(28)8-22(18)30/h1-4,7-12,27-30H,5-6H2/b25-19-,26-20+
InChIKeyFBZPQDVNWJWVPF-GAHATOAQSA-N
MW466.54 g/mol
LogP4.10
Rot. Bonds7

About 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol

4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol (PubChem CID 135608110) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol
PubChem CID135608110
Molecular FormulaC22H18N4O4S2
Molecular Weight466.54 g/mol
Exact Mass466.08
IUPAC Name4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol
SMILESOc1ccc(/C(Cc2cscn2)=N\N=C(/Cc2cscn2)c2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C22H18N4O4S2/c27-15-1-3-17(21(29)7-15)19(5-13-9-31-11-23-13)25-26-20(6-14-10-32-12-24-14)18-4-2-16(28)8-22(18)30/h1-4,7-12,27-30H,5-6H2/b25-19-,26-20+
InChIKeyFBZPQDVNWJWVPF-GAHATOAQSA-N
XLogP4.10
TPSA131.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol with MolForge

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Related Compounds

4-[2-(1,3-thiazol-4-yl)ethanehydrazonoyl]benzene-1,3-diol
CID 135842497
4-ethyl-6-[(Z)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol
CID 135501970
4-ethyl-6-[(E)-N-hydroxy-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol
CID 135588429
2,5-dihydroxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107723065
4-(1,3-thiazol-4-ylmethyl)phenol
CID 23553308
4-fluoro-2-hydroxy-N-methyl-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 103829866
4-[C-[9-(2,4-dihydroxyphenyl)-9-hydroxyiminononyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol
CID 5201949
6-[(1,3-thiazol-4-ylmethylamino)methyl]pyridin-3-ol
CID 79794983
4-[(Z)-N-hydroxy-C-propylcarbonimidoyl]benzene-1,3-diol
CID 136848905
4-[N-hydroxy-C-(quinolin-8-ylmethyl)carbonimidoyl]benzene-1,3-diol
CID 5213525
4-[(Z)-C-[(4-bromophenyl)methyl]-N-hydroxycarbonimidoyl]benzene-1,3-diol
CID 135992550
5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994396

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol (CID 135608110) is 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol is Oc1ccc(/C(Cc2cscn2)=N\N=C(/Cc2cscn2)c2ccc(O)cc2O)c(O)c1.
What is the InChIKey of 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol?
The InChIKey is FBZPQDVNWJWVPF-GAHATOAQSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c27-15-1-3-17(21(29)7-15)19(5-13-9-31-11-23-13)25-26-20(6-14-10-32-12-24-14)18-4-2-16(28)8-22(18)30/h1-4,7-12,27-30H,5-6H2/b25-19-,26-20+.
What are the key properties of 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol?
4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol has a molecular weight of 466.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[(E)-[1-(2,4-dihydroxyphenyl)-2-(1,3-thiazol-4-yl)ethylidene]amino]-C-(1,3-thiazol-4-ylmethyl)carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135608110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).