2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol

C14H12N2O2S2 — CID 135464116

IUPAC2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol
SMILESNC1(c2ccccc2O)N=C(c2ccccc2O)SS1
InChIInChI=1S/C14H12N2O2S2/c15-14(10-6-2-4-8-12(10)18)16-13(19-20-14)9-5-1-3-7-11(9)17/h1-8,17-18H,15H2
InChIKeyCCIJWABGUMMCMY-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.01
Rot. Bonds2

About 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol

2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol (PubChem CID 135464116) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol.

Molecular Properties

Compound Name2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol
PubChem CID135464116
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol
SMILESNC1(c2ccccc2O)N=C(c2ccccc2O)SS1
InChIInChI=1S/C14H12N2O2S2/c15-14(10-6-2-4-8-12(10)18)16-13(19-20-14)9-5-1-3-7-11(9)17/h1-8,17-18H,15H2
InChIKeyCCIJWABGUMMCMY-UHFFFAOYSA-N
XLogP3.01
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol?
The IUPAC name of 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol (CID 135464116) is 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol.
What is the SMILES notation for 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol?
The canonical SMILES for 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol is NC1(c2ccccc2O)N=C(c2ccccc2O)SS1.
What is the InChIKey of 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol?
The InChIKey is CCIJWABGUMMCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c15-14(10-6-2-4-8-12(10)18)16-13(19-20-14)9-5-1-3-7-11(9)17/h1-8,17-18H,15H2.
What are the key properties of 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol?
2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol has a molecular weight of 304.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-5-(2-hydroxyphenyl)-1,2,4-dithiazol-3-yl]phenol is sourced from PubChem (CID 135464116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).