N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine

C12H8Br2N2OS — CID 107804067

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
SMILESBrc1cc(CNc2ccc3ncsc3c2)oc1Br
InChIInChI=1S/C12H8Br2N2OS/c13-9-4-8(17-12(9)14)5-15-7-1-2-10-11(3-7)18-6-16-10/h1-4,6,15H,5H2
InChIKeyLXPVZULZPJUWPM-UHFFFAOYSA-N
MW388.08 g/mol
LogP5.03
Rot. Bonds3

About N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine

N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 107804067) has the molecular formula C12H8Br2N2OS and a molecular weight of 388.08 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
PubChem CID107804067
Molecular FormulaC12H8Br2N2OS
Molecular Weight388.08 g/mol
Exact Mass385.87
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine
SMILESBrc1cc(CNc2ccc3ncsc3c2)oc1Br
InChIInChI=1S/C12H8Br2N2OS/c13-9-4-8(17-12(9)14)5-15-7-1-2-10-11(3-7)18-6-16-10/h1-4,6,15H,5H2
InChIKeyLXPVZULZPJUWPM-UHFFFAOYSA-N
XLogP5.03
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.08
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]quinoxalin-6-amine
CID 62084324
5-[(1,3-benzothiazol-6-ylamino)methyl]furan-2-carbonitrile
CID 103818814
5-[(1,3-benzothiazol-6-ylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107805894
N-[(2-bromo-4-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804033
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803729
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,3-benzothiazol-6-amine
CID 107803867
2-[(1,3-benzothiazol-6-ylamino)methyl]-6-bromophenol
CID 103818822
4-[(1,3-benzothiazol-6-ylamino)methyl]phenol
CID 103953931
N-[(4-methylphenyl)methyl]-1,3-benzothiazol-6-amine
CID 103818874
N-(1H-imidazol-2-ylmethyl)-1,3-benzothiazol-6-amine
CID 115744020
N-[(4,5-dibromofuran-2-yl)methyl]-4-methylaniline
CID 62084803
N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine
CID 107803721

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine (CID 107804067) is N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine is Brc1cc(CNc2ccc3ncsc3c2)oc1Br.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is LXPVZULZPJUWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2OS/c13-9-4-8(17-12(9)14)5-15-7-1-2-10-11(3-7)18-6-16-10/h1-4,6,15H,5H2.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine?
N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 388.08 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107804067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).