4-[(1,3-benzothiazol-6-ylamino)methyl]phenol

C14H12N2OS — CID 103953931

IUPAC4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
SMILESOc1ccc(CNc2ccc3ncsc3c2)cc1
InChIInChI=1S/C14H12N2OS/c17-12-4-1-10(2-5-12)8-15-11-3-6-13-14(7-11)18-9-16-13/h1-7,9,15,17H,8H2
InChIKeySBUOQTDSIJJTDP-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.61
Rot. Bonds3

About 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol

4-[(1,3-benzothiazol-6-ylamino)methyl]phenol (PubChem CID 103953931) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
PubChem CID103953931
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
SMILESOc1ccc(CNc2ccc3ncsc3c2)cc1
InChIInChI=1S/C14H12N2OS/c17-12-4-1-10(2-5-12)8-15-11-3-6-13-14(7-11)18-9-16-13/h1-7,9,15,17H,8H2
InChIKeySBUOQTDSIJJTDP-UHFFFAOYSA-N
XLogP3.61
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol
CID 107803700
N-[(4-methoxy-3-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818846
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol
CID 86579946
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803867
N-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804043
N-(quinolin-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 103818915
N-(1H-imidazol-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 115744020
N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804067
5-(1,3-benzothiazol-6-ylamino)pentan-1-ol
CID 103868012
3-(1,3-benzothiazol-6-ylamino)propane-1,2-diol
CID 107804909

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol?
The IUPAC name of 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol (CID 103953931) is 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol.
What is the SMILES notation for 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol?
The canonical SMILES for 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol is Oc1ccc(CNc2ccc3ncsc3c2)cc1.
What is the InChIKey of 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol?
The InChIKey is SBUOQTDSIJJTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c17-12-4-1-10(2-5-12)8-15-11-3-6-13-14(7-11)18-9-16-13/h1-7,9,15,17H,8H2.
What are the key properties of 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol?
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol has a molecular weight of 256.33 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzothiazol-6-ylamino)methyl]phenol is sourced from PubChem (CID 103953931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).