5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine

C15H13BrN2OS — CID 82827800

IUPAC5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2cc(OCc3ccc(Br)cc3)c(N)cc2s1
InChIInChI=1S/C15H13BrN2OS/c1-9-18-13-7-14(12(17)6-15(13)20-9)19-8-10-2-4-11(16)5-3-10/h2-7H,8,17H2,1H3
InChIKeyKZJLEHBITXYIAV-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.53
Rot. Bonds3

About 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine

5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine (PubChem CID 82827800) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine
PubChem CID82827800
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine
SMILESCc1nc2cc(OCc3ccc(Br)cc3)c(N)cc2s1
InChIInChI=1S/C15H13BrN2OS/c1-9-18-13-7-14(12(17)6-15(13)20-9)19-8-10-2-4-11(16)5-3-10/h2-7H,8,17H2,1H3
InChIKeyKZJLEHBITXYIAV-UHFFFAOYSA-N
XLogP4.53
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine?
The IUPAC name of 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine (CID 82827800) is 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine?
The canonical SMILES for 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine is Cc1nc2cc(OCc3ccc(Br)cc3)c(N)cc2s1.
What is the InChIKey of 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine?
The InChIKey is KZJLEHBITXYIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-9-18-13-7-14(12(17)6-15(13)20-9)19-8-10-2-4-11(16)5-3-10/h2-7H,8,17H2,1H3.
What are the key properties of 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine?
5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine has a molecular weight of 349.25 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methoxy]-2-methyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 82827800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).