4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline

C14H11BrN2OS — CID 115296481

IUPAC4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3cc(N)ccc3Br)sc2c1
InChIInChI=1S/C14H11BrN2OS/c1-18-9-3-5-12-13(7-9)19-14(17-12)10-6-8(16)2-4-11(10)15/h2-7H,16H2,1H3
InChIKeyUWEMNXZQCGZRPZ-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.32
Rot. Bonds2

About 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline

4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline (PubChem CID 115296481) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
PubChem CID115296481
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3cc(N)ccc3Br)sc2c1
InChIInChI=1S/C14H11BrN2OS/c1-18-9-3-5-12-13(7-9)19-14(17-12)10-6-8(16)2-4-11(10)15/h2-7H,16H2,1H3
InChIKeyUWEMNXZQCGZRPZ-UHFFFAOYSA-N
XLogP4.32
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79511099
4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512202
3-(1,3-benzothiazol-2-yl)-4-bromoaniline
CID 113281149
4-iodo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512098
5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-2-amine
CID 24804069
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222
CID 158604119
CID 158604119
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
5-(6-methoxy-1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
CID 79511841
2-(4-methoxyphenoxy)-1,3-benzothiazol-6-amine
CID 55176124
2-[2-(6-amino-1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazol-6-amine
CID 4649602
4-(6-bromo-1,3-benzothiazol-2-yl)-3-fluoroaniline
CID 107795255

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline (CID 115296481) is 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline is COc1ccc2nc(-c3cc(N)ccc3Br)sc2c1.
What is the InChIKey of 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The InChIKey is UWEMNXZQCGZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2OS/c1-18-9-3-5-12-13(7-9)19-14(17-12)10-6-8(16)2-4-11(10)15/h2-7H,16H2,1H3.
What are the key properties of 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline has a molecular weight of 335.23 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 115296481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).