3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol

C16H16N2OS2 — CID 43682811

IUPAC3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol
SMILESCSc1nc2ccc(NC(C)c3cccc(O)c3)cc2s1
InChIInChI=1S/C16H16N2OS2/c1-10(11-4-3-5-13(19)8-11)17-12-6-7-14-15(9-12)21-16(18-14)20-2/h3-10,17,19H,1-2H3
InChIKeyYKCNNTWMVXJCBE-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.90
Rot. Bonds4

About 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol

3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol (PubChem CID 43682811) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol
PubChem CID43682811
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol
SMILESCSc1nc2ccc(NC(C)c3cccc(O)c3)cc2s1
InChIInChI=1S/C16H16N2OS2/c1-10(11-4-3-5-13(19)8-11)17-12-6-7-14-15(9-12)21-16(18-14)20-2/h3-10,17,19H,1-2H3
InChIKeyYKCNNTWMVXJCBE-UHFFFAOYSA-N
XLogP4.90
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol?
The IUPAC name of 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol (CID 43682811) is 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol.
What is the SMILES notation for 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol?
The canonical SMILES for 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol is CSc1nc2ccc(NC(C)c3cccc(O)c3)cc2s1.
What is the InChIKey of 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol?
The InChIKey is YKCNNTWMVXJCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-10(11-4-3-5-13(19)8-11)17-12-6-7-14-15(9-12)21-16(18-14)20-2/h3-10,17,19H,1-2H3.
What are the key properties of 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol?
3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol has a molecular weight of 316.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]ethyl]phenol is sourced from PubChem (CID 43682811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).