3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol

C14H16N2OS — CID 115066915

IUPAC3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol
SMILESNC1CCc2nc(Cc3cccc(O)c3)sc2C1
InChIInChI=1S/C14H16N2OS/c15-10-4-5-12-13(8-10)18-14(16-12)7-9-2-1-3-11(17)6-9/h1-3,6,10,17H,4-5,7-8,15H2
InChIKeyVEUUIWCZWYZSNE-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.26
Rot. Bonds2

About 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol

3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol (PubChem CID 115066915) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol.

Molecular Properties

Compound Name3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol
PubChem CID115066915
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol
SMILESNC1CCc2nc(Cc3cccc(O)c3)sc2C1
InChIInChI=1S/C14H16N2OS/c15-10-4-5-12-13(8-10)18-14(16-12)7-9-2-1-3-11(17)6-9/h1-3,6,10,17H,4-5,7-8,15H2
InChIKeyVEUUIWCZWYZSNE-UHFFFAOYSA-N
XLogP2.26
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol?
The IUPAC name of 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol (CID 115066915) is 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol.
What is the SMILES notation for 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol?
The canonical SMILES for 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol is NC1CCc2nc(Cc3cccc(O)c3)sc2C1.
What is the InChIKey of 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol?
The InChIKey is VEUUIWCZWYZSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c15-10-4-5-12-13(8-10)18-14(16-12)7-9-2-1-3-11(17)6-9/h1-3,6,10,17H,4-5,7-8,15H2.
What are the key properties of 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol?
3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol has a molecular weight of 260.36 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]phenol is sourced from PubChem (CID 115066915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).