4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol

C18H12N6O4S4 — CID 5211973

IUPAC4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nc2nnc(SSc3nnc(N=Cc4ccc(O)cc4O)s3)s2)c(O)c1
InChIInChI=1S/C18H12N6O4S4/c25-11-3-1-9(13(27)5-11)7-19-15-21-23-17(29-15)31-32-18-24-22-16(30-18)20-8-10-2-4-12(26)6-14(10)28/h1-8,25-28H
InChIKeySUVOWFHIHWDSRY-UHFFFAOYSA-N
MW504.60 g/mol
LogP4.51
Rot. Bonds7

About 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol

4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol (PubChem CID 5211973) has the molecular formula C18H12N6O4S4 and a molecular weight of 504.60 g/mol. Its IUPAC name is 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol
PubChem CID5211973
Molecular FormulaC18H12N6O4S4
Molecular Weight504.60 g/mol
Exact Mass503.98
IUPAC Name4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol
SMILESOc1ccc(C=Nc2nnc(SSc3nnc(N=Cc4ccc(O)cc4O)s3)s2)c(O)c1
InChIInChI=1S/C18H12N6O4S4/c25-11-3-1-9(13(27)5-11)7-19-15-21-23-17(29-15)31-32-18-24-22-16(30-18)20-8-10-2-4-12(26)6-14(10)28/h1-8,25-28H
InChIKeySUVOWFHIHWDSRY-UHFFFAOYSA-N
XLogP4.51
TPSA157.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol (CID 5211973) is 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol is Oc1ccc(C=Nc2nnc(SSc3nnc(N=Cc4ccc(O)cc4O)s3)s2)c(O)c1.
What is the InChIKey of 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is SUVOWFHIHWDSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O4S4/c25-11-3-1-9(13(27)5-11)7-19-15-21-23-17(29-15)31-32-18-24-22-16(30-18)20-8-10-2-4-12(26)6-14(10)28/h1-8,25-28H.
What are the key properties of 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol?
4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 504.60 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-[(2,4-dihydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]disulfanyl]-1,3,4-thiadiazol-2-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 5211973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).