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

C14H9BrF2N2S — CID 79527745

IUPAC6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESFc1ccc(CNc2nc3ccc(Br)cc3s2)c(F)c1
InChIInChI=1S/C14H9BrF2N2S/c15-9-2-4-12-13(5-9)20-14(19-12)18-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H,18,19)
InChIKeyJTRXDEMVVFSHFP-UHFFFAOYSA-N
MW355.21 g/mol
LogP4.95
Rot. Bonds3

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

6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 79527745) has the molecular formula C14H9BrF2N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID79527745
Molecular FormulaC14H9BrF2N2S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESFc1ccc(CNc2nc3ccc(Br)cc3s2)c(F)c1
InChIInChI=1S/C14H9BrF2N2S/c15-9-2-4-12-13(5-9)20-14(19-12)18-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H,18,19)
InChIKeyJTRXDEMVVFSHFP-UHFFFAOYSA-N
XLogP4.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79533816
N-[(3-bromophenyl)methyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 79143800
N-[(4-bromophenyl)methyl]-5-fluoro-1,3-benzothiazol-2-amine
CID 54937620
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43230996
N-[(2,4-difluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682594
6-bromo-N-[(5-methylthiophen-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 79528435
6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
6-fluoro-N-(1,2-oxazol-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 81177516
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
6-fluoro-N-(thiophen-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 79144448
6-bromo-N-[(3-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 79528692
6-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 79143650

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine (CID 79527745) is 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine is Fc1ccc(CNc2nc3ccc(Br)cc3s2)c(F)c1.
What is the InChIKey of 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is JTRXDEMVVFSHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S/c15-9-2-4-12-13(5-9)20-14(19-12)18-7-8-1-3-10(16)6-11(8)17/h1-6H,7H2,(H,18,19).
What are the key properties of 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine?
6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 355.21 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(2,4-difluorophenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79527745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).