N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine

C14H13BrN2S2 — CID 107167746

IUPACN-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine
SMILESCC(NCc1nc2ccccc2s1)c1cc(Br)cs1
InChIInChI=1S/C14H13BrN2S2/c1-9(13-6-10(15)8-18-13)16-7-14-17-11-4-2-3-5-12(11)19-14/h2-6,8-9,16H,7H2,1H3
InChIKeyXZRSIICHAWQGNO-UHFFFAOYSA-N
MW353.31 g/mol
LogP4.97
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine

N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine (PubChem CID 107167746) has the molecular formula C14H13BrN2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine
PubChem CID107167746
Molecular FormulaC14H13BrN2S2
Molecular Weight353.31 g/mol
Exact Mass351.97
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine
SMILESCC(NCc1nc2ccccc2s1)c1cc(Br)cs1
InChIInChI=1S/C14H13BrN2S2/c1-9(13-6-10(15)8-18-13)16-7-14-17-11-4-2-3-5-12(11)19-14/h2-6,8-9,16H,7H2,1H3
InChIKeyXZRSIICHAWQGNO-UHFFFAOYSA-N
XLogP4.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,3-benzothiazol-2-yl)-1-(4-bromothiophen-2-yl)ethyl]hydrazine
CID 105222503
N-(1H-benzimidazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine
CID 107354364
3-[1-(1,3-benzothiazol-2-ylmethylamino)ethyl]phenol
CID 43204573
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 63991028
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 28665251
(1S)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 29054834
N-(1,3-benzothiazol-2-ylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43080820
N-(1,3-benzothiazol-2-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43109519
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28665271
(1R)-N-(1,3-benzothiazol-2-ylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 28665345
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-bromophenyl)propan-1-amine
CID 43768933
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-methylpyrazin-2-yl)ethanamine
CID 102613282

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine (CID 107167746) is N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine is CC(NCc1nc2ccccc2s1)c1cc(Br)cs1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine?
The InChIKey is XZRSIICHAWQGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S2/c1-9(13-6-10(15)8-18-13)16-7-14-17-11-4-2-3-5-12(11)19-14/h2-6,8-9,16H,7H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine?
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine has a molecular weight of 353.31 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromothiophen-2-yl)ethanamine is sourced from PubChem (CID 107167746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).