N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine

C14H10BrClN2S — CID 107804033

IUPACN-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
SMILESClc1ccc(CNc2ccc3ncsc3c2)c(Br)c1
InChIInChI=1S/C14H10BrClN2S/c15-12-5-10(16)2-1-9(12)7-17-11-3-4-13-14(6-11)19-8-18-13/h1-6,8,17H,7H2
InChIKeyJYTKHFFMGNYWNR-UHFFFAOYSA-N
MW353.67 g/mol
LogP5.32
Rot. Bonds3

About N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine

N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 107804033) has the molecular formula C14H10BrClN2S and a molecular weight of 353.67 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
PubChem CID107804033
Molecular FormulaC14H10BrClN2S
Molecular Weight353.67 g/mol
Exact Mass351.94
IUPAC NameN-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
SMILESClc1ccc(CNc2ccc3ncsc3c2)c(Br)c1
InChIInChI=1S/C14H10BrClN2S/c15-12-5-10(16)2-1-9(12)7-17-11-3-4-13-14(6-11)19-8-18-13/h1-6,8,17H,7H2
InChIKeyJYTKHFFMGNYWNR-UHFFFAOYSA-N
XLogP5.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.67
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803729
N-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804043
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804067
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804804
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803867
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
2-[(1,3-benzothiazol-6-ylamino)methyl]benzoic acid
CID 107805893
N-(isoquinolin-4-ylmethyl)-1,3-benzothiazol-6-amine
CID 103823632
N-(1H-imidazol-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 115744020
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3-benzothiazol-6-amine
CID 103894044

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine (CID 107804033) is N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine is Clc1ccc(CNc2ccc3ncsc3c2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is JYTKHFFMGNYWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN2S/c15-12-5-10(16)2-1-9(12)7-17-11-3-4-13-14(6-11)19-8-18-13/h1-6,8,17H,7H2.
What are the key properties of N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine?
N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 353.67 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107804033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).