2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol

C14H11BrN2OS — CID 103818822

IUPAC2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1CNc1ccc2ncsc2c1
InChIInChI=1S/C14H11BrN2OS/c15-11-3-1-2-9(14(11)18)7-16-10-4-5-12-13(6-10)19-8-17-12/h1-6,8,16,18H,7H2
InChIKeyIYDCITBCZSFSAI-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.38
Rot. Bonds3

About 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol

2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol (PubChem CID 103818822) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol.

Molecular Properties

Compound Name2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
PubChem CID103818822
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
SMILESOc1c(Br)cccc1CNc1ccc2ncsc2c1
InChIInChI=1S/C14H11BrN2OS/c15-11-3-1-2-9(14(11)18)7-16-10-4-5-12-13(6-10)19-8-17-12/h1-6,8,16,18H,7H2
InChIKeyIYDCITBCZSFSAI-UHFFFAOYSA-N
XLogP4.38
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804033
2-[(1,3-benzothiazol-6-ylamino)methyl]benzoic acid
CID 107805893
2-[(1-benzothiophen-5-ylamino)methyl]-6-bromophenol
CID 61390955
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803729
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
2-bromo-6-[(3-bromo-4-methylanilino)methyl]phenol
CID 63333631
N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804067
2-bromo-6-[[(6-fluoro-3-pyridinyl)amino]methyl]phenol
CID 103934212
3-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390106
N-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804043
N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine
CID 103823632
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol
CID 86579946

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol?
The IUPAC name of 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol (CID 103818822) is 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol.
What is the SMILES notation for 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol?
The canonical SMILES for 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol is Oc1c(Br)cccc1CNc1ccc2ncsc2c1.
What is the InChIKey of 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol?
The InChIKey is IYDCITBCZSFSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c15-11-3-1-2-9(14(11)18)7-16-10-4-5-12-13(6-10)19-8-17-12/h1-6,8,16,18H,7H2.
What are the key properties of 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol?
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol has a molecular weight of 335.23 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol is sourced from PubChem (CID 103818822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).