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

C15H10ClN3O2S — CID 169094409

IUPAC4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nnc(N=Cc3cccc(Cl)c3)s2)cc1O
InChIInChI=1S/C15H10ClN3O2S/c16-11-3-1-2-9(6-11)8-17-15-19-18-14(22-15)10-4-5-12(20)13(21)7-10/h1-8,20-21H
InChIKeyPXGQDZWCDWLIPA-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.02
Rot. Bonds3

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

4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (PubChem CID 169094409) has the molecular formula C15H10ClN3O2S and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
PubChem CID169094409
Molecular FormulaC15H10ClN3O2S
Molecular Weight331.78 g/mol
Exact Mass331.02
IUPAC Name4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol
SMILESOc1ccc(-c2nnc(N=Cc3cccc(Cl)c3)s2)cc1O
InChIInChI=1S/C15H10ClN3O2S/c16-11-3-1-2-9(6-11)8-17-15-19-18-14(22-15)10-4-5-12(20)13(21)7-10/h1-8,20-21H
InChIKeyPXGQDZWCDWLIPA-UHFFFAOYSA-N
XLogP4.02
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol (CID 169094409) is 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is Oc1ccc(-c2nnc(N=Cc3cccc(Cl)c3)s2)cc1O.
What is the InChIKey of 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
The InChIKey is PXGQDZWCDWLIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2S/c16-11-3-1-2-9(6-11)8-17-15-19-18-14(22-15)10-4-5-12(20)13(21)7-10/h1-8,20-21H.
What are the key properties of 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol?
4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol has a molecular weight of 331.78 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-chlorophenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 169094409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).