4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol

C16H13BrN2OS2 — CID 122183948

IUPAC4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol
SMILESCSc1cccc(Nc2nc(-c3cc(Br)ccc3O)cs2)c1
InChIInChI=1S/C16H13BrN2OS2/c1-21-12-4-2-3-11(8-12)18-16-19-14(9-22-16)13-7-10(17)5-6-15(13)20/h2-9,20H,1H3,(H,18,19)
InChIKeyQDBPAHQBWDGHQN-UHFFFAOYSA-N
MW393.33 g/mol
LogP5.74
Rot. Bonds4

About 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol

4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol (PubChem CID 122183948) has the molecular formula C16H13BrN2OS2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol
PubChem CID122183948
Molecular FormulaC16H13BrN2OS2
Molecular Weight393.33 g/mol
Exact Mass391.97
IUPAC Name4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol
SMILESCSc1cccc(Nc2nc(-c3cc(Br)ccc3O)cs2)c1
InChIInChI=1S/C16H13BrN2OS2/c1-21-12-4-2-3-11(8-12)18-16-19-14(9-22-16)13-7-10(17)5-6-15(13)20/h2-9,20H,1H3,(H,18,19)
InChIKeyQDBPAHQBWDGHQN-UHFFFAOYSA-N
XLogP5.74
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol?
The IUPAC name of 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol (CID 122183948) is 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol?
The canonical SMILES for 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol is CSc1cccc(Nc2nc(-c3cc(Br)ccc3O)cs2)c1.
What is the InChIKey of 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol?
The InChIKey is QDBPAHQBWDGHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS2/c1-21-12-4-2-3-11(8-12)18-16-19-14(9-22-16)13-7-10(17)5-6-15(13)20/h2-9,20H,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol?
4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol has a molecular weight of 393.33 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(3-methylsulfanylanilino)-1,3-thiazol-4-yl]phenol is sourced from PubChem (CID 122183948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).