4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol

C23H27N3O3S3 — CID 145359570

IUPAC4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol
SMILESCOc1ccc(-c2sc(NSCC3CCOCC3)nc2C)cc1SNc1ccc(O)cc1
InChIInChI=1S/C23H27N3O3S3/c1-15-22(31-23(24-15)26-30-14-16-9-11-29-12-10-16)17-3-8-20(28-2)21(13-17)32-25-18-4-6-19(27)7-5-18/h3-8,13,16,25,27H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyRYSAEYILOMKNGN-UHFFFAOYSA-N
MW489.69 g/mol
LogP6.44
Rot. Bonds9

About 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol

4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol (PubChem CID 145359570) has the molecular formula C23H27N3O3S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol.

Molecular Properties

Compound Name4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol
PubChem CID145359570
Molecular FormulaC23H27N3O3S3
Molecular Weight489.69 g/mol
Exact Mass489.12
IUPAC Name4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol
SMILESCOc1ccc(-c2sc(NSCC3CCOCC3)nc2C)cc1SNc1ccc(O)cc1
InChIInChI=1S/C23H27N3O3S3/c1-15-22(31-23(24-15)26-30-14-16-9-11-29-12-10-16)17-3-8-20(28-2)21(13-17)32-25-18-4-6-19(27)7-5-18/h3-8,13,16,25,27H,9-12,14H2,1-2H3,(H,24,26)
InChIKeyRYSAEYILOMKNGN-UHFFFAOYSA-N
XLogP6.44
TPSA75.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol?
The IUPAC name of 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol (CID 145359570) is 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol.
What is the SMILES notation for 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol?
The canonical SMILES for 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol is COc1ccc(-c2sc(NSCC3CCOCC3)nc2C)cc1SNc1ccc(O)cc1.
What is the InChIKey of 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol?
The InChIKey is RYSAEYILOMKNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S3/c1-15-22(31-23(24-15)26-30-14-16-9-11-29-12-10-16)17-3-8-20(28-2)21(13-17)32-25-18-4-6-19(27)7-5-18/h3-8,13,16,25,27H,9-12,14H2,1-2H3,(H,24,26).
What are the key properties of 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol?
4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol has a molecular weight of 489.69 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol is sourced from PubChem (CID 145359570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).