N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine

C15H12BrClN2S — CID 66473596

IUPACN-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESCc1cc(CNc2c(Cl)ccc3scnc23)ccc1Br
InChIInChI=1S/C15H12BrClN2S/c1-9-6-10(2-3-11(9)16)7-18-14-12(17)4-5-13-15(14)19-8-20-13/h2-6,8,18H,7H2,1H3
InChIKeyHBYIXVRHNABEBJ-UHFFFAOYSA-N
MW367.70 g/mol
LogP5.63
Rot. Bonds3

About N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine

N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine (PubChem CID 66473596) has the molecular formula C15H12BrClN2S and a molecular weight of 367.70 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
PubChem CID66473596
Molecular FormulaC15H12BrClN2S
Molecular Weight367.70 g/mol
Exact Mass365.96
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
SMILESCc1cc(CNc2c(Cl)ccc3scnc23)ccc1Br
InChIInChI=1S/C15H12BrClN2S/c1-9-6-10(2-3-11(9)16)7-18-14-12(17)4-5-13-15(14)19-8-20-13/h2-6,8,18H,7H2,1H3
InChIKeyHBYIXVRHNABEBJ-UHFFFAOYSA-N
XLogP5.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-1,3-benzothiazol-4-amine
CID 106816279
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
4-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-2-methoxyphenol
CID 43674733
5-chloro-N-[(3,4,5-trifluorophenyl)methyl]-1,3-benzothiazol-4-amine
CID 63051536
N-[(2-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 43674813
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-1,3-benzothiazol-4-amine
CID 63428032
N-[(3-bromofuran-2-yl)methyl]-5-chloro-1,3-benzothiazol-4-amine
CID 106885126
5-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-benzothiazol-4-amine
CID 43674881
5-chloro-N-[(3-nitrophenyl)methyl]-1,3-benzothiazol-4-amine
CID 43674697
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-6-methylphenol
CID 115951090

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine (CID 66473596) is N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine is Cc1cc(CNc2c(Cl)ccc3scnc23)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
The InChIKey is HBYIXVRHNABEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2S/c1-9-6-10(2-3-11(9)16)7-18-14-12(17)4-5-13-15(14)19-8-20-13/h2-6,8,18H,7H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine?
N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine has a molecular weight of 367.70 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-5-chloro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 66473596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).