5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol

C15H13BrN2O2S — CID 86579946

IUPAC5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol
SMILESCOc1cc(CNc2ccc3ncsc3c2)cc(O)c1Br
InChIInChI=1S/C15H13BrN2O2S/c1-20-13-5-9(4-12(19)15(13)16)7-17-10-2-3-11-14(6-10)21-8-18-11/h2-6,8,17,19H,7H2,1H3
InChIKeyDIRSXCIPDXJFJD-UHFFFAOYSA-N
MW365.25 g/mol
LogP4.39
Rot. Bonds4

About 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol

5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol (PubChem CID 86579946) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol.

Molecular Properties

Compound Name5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol
PubChem CID86579946
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol
SMILESCOc1cc(CNc2ccc3ncsc3c2)cc(O)c1Br
InChIInChI=1S/C15H13BrN2O2S/c1-20-13-5-9(4-12(19)15(13)16)7-17-10-2-3-11-14(6-10)21-8-18-11/h2-6,8,17,19H,7H2,1H3
InChIKeyDIRSXCIPDXJFJD-UHFFFAOYSA-N
XLogP4.39
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803867
N-[(4-methoxy-3-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818846
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol
CID 107803700
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-6-amine
CID 103731094
4-[1-(1,3-benzothiazol-6-ylamino)ethyl]-2-methoxyphenol
CID 107803903
2-bromo-4-[(3-hydroxy-4-methylanilino)methyl]-6-methoxyphenol
CID 107700951
4-[(3-hydroxy-4-methylanilino)methyl]-2,6-dimethoxyphenol
CID 107700768
N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804067

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol?
The IUPAC name of 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol (CID 86579946) is 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol.
What is the SMILES notation for 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol?
The canonical SMILES for 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol is COc1cc(CNc2ccc3ncsc3c2)cc(O)c1Br.
What is the InChIKey of 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol?
The InChIKey is DIRSXCIPDXJFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-20-13-5-9(4-12(19)15(13)16)7-17-10-2-3-11-14(6-10)21-8-18-11/h2-6,8,17,19H,7H2,1H3.
What are the key properties of 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol?
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol has a molecular weight of 365.25 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol is sourced from PubChem (CID 86579946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).