N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine

C15H12Br2N2OS — CID 107803867

IUPACN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine
SMILESCOc1c(Br)cc(CNc2ccc3ncsc3c2)cc1Br
InChIInChI=1S/C15H12Br2N2OS/c1-20-15-11(16)4-9(5-12(15)17)7-18-10-2-3-13-14(6-10)21-8-19-13/h2-6,8,18H,7H2,1H3
InChIKeyFUSDQNCGRMDUQL-UHFFFAOYSA-N
MW428.15 g/mol
LogP5.44
Rot. Bonds4

About N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 107803867) has the molecular formula C15H12Br2N2OS and a molecular weight of 428.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine
PubChem CID107803867
Molecular FormulaC15H12Br2N2OS
Molecular Weight428.15 g/mol
Exact Mass425.90
IUPAC NameN-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine
SMILESCOc1c(Br)cc(CNc2ccc3ncsc3c2)cc1Br
InChIInChI=1S/C15H12Br2N2OS/c1-20-15-11(16)4-9(5-12(15)17)7-18-10-2-3-13-14(6-10)21-8-19-13/h2-6,8,18H,7H2,1H3
InChIKeyFUSDQNCGRMDUQL-UHFFFAOYSA-N
XLogP5.44
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.15
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1,3-benzothiazol-6-ylamino)methyl]-2-bromo-3-methoxyphenol
CID 86579946
N-[(4-methoxy-3-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818846
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
CID 107804067
N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazol-6-amine
CID 103731094
N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804033
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803729
N-[(3,5-dibromo-4-methoxyphenyl)methyl]thiophen-3-amine
CID 66352992
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
4-[(1,3-benzothiazol-6-ylamino)methyl]-2-fluorophenol
CID 107803700

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine (CID 107803867) is N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine is COc1c(Br)cc(CNc2ccc3ncsc3c2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is FUSDQNCGRMDUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2OS/c1-20-15-11(16)4-9(5-12(15)17)7-18-10-2-3-13-14(6-10)21-8-19-13/h2-6,8,18H,7H2,1H3.
What are the key properties of N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine?
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 428.15 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107803867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).