2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol

C15H13ClN2O2S — CID 61262504

IUPAC2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2c(Cl)ccc3scnc23)c(O)c1
InChIInChI=1S/C15H13ClN2O2S/c1-20-10-3-2-9(12(19)6-10)7-17-14-11(16)4-5-13-15(14)18-8-21-13/h2-6,8,17,19H,7H2,1H3
InChIKeyFIYTXFGWORJMIV-UHFFFAOYSA-N
MW320.80 g/mol
LogP4.28
Rot. Bonds4

About 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol

2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol (PubChem CID 61262504) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol
PubChem CID61262504
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC Name2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol
SMILESCOc1ccc(CNc2c(Cl)ccc3scnc23)c(O)c1
InChIInChI=1S/C15H13ClN2O2S/c1-20-10-3-2-9(12(19)6-10)7-17-14-11(16)4-5-13-15(14)18-8-21-13/h2-6,8,17,19H,7H2,1H3
InChIKeyFIYTXFGWORJMIV-UHFFFAOYSA-N
XLogP4.28
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-2-methoxyphenol
CID 43674733
5-methoxy-2-[(2,4,6-trichloroanilino)methyl]phenol
CID 63425254
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
CID 115951090
N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 43674813
5-chloro-N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674738
5-chloro-N-[(3,5-dimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 63427985
5-chloro-N-[(2,4,6-trimethylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674748
5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 63051536
2-[[(5-chloro-1,3-thiazol-2-yl)amino]methyl]-5-methoxyphenol
CID 145483652
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-4-amine
CID 43674854
2-[(1-benzothiophen-5-ylamino)methyl]-5-methoxyphenol
CID 61261763
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 66473596

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol?
The IUPAC name of 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol (CID 61262504) is 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol?
The canonical SMILES for 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol is COc1ccc(CNc2c(Cl)ccc3scnc23)c(O)c1.
What is the InChIKey of 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol?
The InChIKey is FIYTXFGWORJMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c1-20-10-3-2-9(12(19)6-10)7-17-14-11(16)4-5-13-15(14)18-8-21-13/h2-6,8,17,19H,7H2,1H3.
What are the key properties of 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol?
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol has a molecular weight of 320.80 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol is sourced from PubChem (CID 61262504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).