(5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine

C12H9BrN2S2 — CID 115284850

IUPAC(5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine
SMILESNC(c1cccs1)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H9BrN2S2/c13-7-3-4-9-8(6-7)15-12(17-9)11(14)10-2-1-5-16-10/h1-6,11H,14H2
InChIKeyDYUVKLDPAJCNKF-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.17
Rot. Bonds2

About (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine

(5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine (PubChem CID 115284850) has the molecular formula C12H9BrN2S2 and a molecular weight of 325.26 g/mol. Its IUPAC name is (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine.

Molecular Properties

Compound Name(5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine
PubChem CID115284850
Molecular FormulaC12H9BrN2S2
Molecular Weight325.26 g/mol
Exact Mass323.94
IUPAC Name(5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine
SMILESNC(c1cccs1)c1nc2cc(Br)ccc2s1
InChIInChI=1S/C12H9BrN2S2/c13-7-3-4-9-8(6-7)15-12(17-9)11(14)10-2-1-5-16-10/h1-6,11H,14H2
InChIKeyDYUVKLDPAJCNKF-UHFFFAOYSA-N
XLogP4.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-(4-bromo-2,6-difluorophenyl)-thiophen-2-ylmethanamine
CID 131608140
(5-bromo-1-benzofuran-2-yl)-thiophen-2-ylmethanamine
CID 43149588
(R)-(5-bromo-2-chlorophenyl)-thiophen-2-ylmethanamine
CID 171223566
(3,5-dibromophenyl)-thiophen-2-ylmethanamine
CID 107973859
(5-methyl-1,3-benzothiazol-2-yl)-phenylmethanamine
CID 43305034
(S)-(6-bromo-2-pyridinyl)-thiophen-2-ylmethanamine
CID 130873902
dithiophen-2-ylmethanamine;hydroiodide
CID 175262247
5-bromo-1-(1-thiophen-2-ylethyl)benzimidazol-2-amine
CID 43662122
(R)-(3-bromothiophen-2-yl)-thiophen-2-ylmethanamine;hydrochloride
CID 171211028
3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide
CID 91478209
(S)-[5-bromo-2-(trifluoromethoxy)phenyl]-thiophen-2-ylmethanamine
CID 171208041
6-[(S)-amino(thiophen-2-yl)methyl]-4-bromo-2,3-difluorophenol
CID 171257937

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine?
The IUPAC name of (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine (CID 115284850) is (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine.
What is the SMILES notation for (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine?
The canonical SMILES for (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine is NC(c1cccs1)c1nc2cc(Br)ccc2s1.
What is the InChIKey of (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine?
The InChIKey is DYUVKLDPAJCNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2S2/c13-7-3-4-9-8(6-7)15-12(17-9)11(14)10-2-1-5-16-10/h1-6,11H,14H2.
What are the key properties of (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine?
(5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine has a molecular weight of 325.26 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-benzothiazol-2-yl)-thiophen-2-ylmethanamine is sourced from PubChem (CID 115284850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).