N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

C11H6BrCl2N3S2 — CID 65473307

IUPACN-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc(Cl)c2nsnc2c1NCc1sccc1Br
InChIInChI=1S/C11H6BrCl2N3S2/c12-5-1-2-18-8(5)4-15-9-6(13)3-7(14)10-11(9)17-19-16-10/h1-3,15H,4H2
InChIKeyIGLDPJWUOFDCID-UHFFFAOYSA-N
MW395.13 g/mol
LogP5.43
Rot. Bonds3

About N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473307) has the molecular formula C11H6BrCl2N3S2 and a molecular weight of 395.13 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
PubChem CID65473307
Molecular FormulaC11H6BrCl2N3S2
Molecular Weight395.13 g/mol
Exact Mass392.86
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESClc1cc(Cl)c2nsnc2c1NCc1sccc1Br
InChIInChI=1S/C11H6BrCl2N3S2/c12-5-1-2-18-8(5)4-15-9-6(13)3-7(14)10-11(9)17-19-16-10/h1-3,15H,4H2
InChIKeyIGLDPJWUOFDCID-UHFFFAOYSA-N
XLogP5.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.13
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 43740957
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-6-chloro-4-fluoroaniline
CID 107610481
5,7-dichloro-N-[(4-ethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740917
5,7-dichloro-N-[(4-fluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740906
5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740915
N-[(3-aminothiophen-2-yl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 66387617
5,7-dichloro-N-[(2-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740914
3-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]phenol
CID 43740960
N-[(3-bromothiophen-2-yl)methyl]-2,6-dichloro-4-methylpyridin-3-amine
CID 114051280
5,7-dichloro-N-[(2,4-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740909
5,7-dichloro-N-[(2,3-dimethylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 63447211
N-but-2-ynyl-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
CID 65473505

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (CID 65473307) is N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is Clc1cc(Cl)c2nsnc2c1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is IGLDPJWUOFDCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2N3S2/c12-5-1-2-18-8(5)4-15-9-6(13)3-7(14)10-11(9)17-19-16-10/h1-3,15H,4H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 395.13 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).