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

C14H11BrN2OS — CID 79512202

IUPAC4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3cc(Br)ccc3N)sc2c1
InChIInChI=1S/C14H11BrN2OS/c1-18-9-3-5-12-13(7-9)19-14(17-12)10-6-8(15)2-4-11(10)16/h2-7H,16H2,1H3
InChIKeyPSOKATZWIPGJGR-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.32
Rot. Bonds2

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

4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline (PubChem CID 79512202) has the molecular formula C14H11BrN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
PubChem CID79512202
Molecular FormulaC14H11BrN2OS
Molecular Weight335.23 g/mol
Exact Mass333.98
IUPAC Name4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1ccc2nc(-c3cc(Br)ccc3N)sc2c1
InChIInChI=1S/C14H11BrN2OS/c1-18-9-3-5-12-13(7-9)19-14(17-12)10-6-8(15)2-4-11(10)16/h2-7H,16H2,1H3
InChIKeyPSOKATZWIPGJGR-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-iodo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79512098
4-bromo-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 115296481
4-bromo-2-(6-fluoro-1,3-benzothiazol-2-yl)aniline
CID 79148767
4-fluoro-3-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 79511099
5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-2-amine
CID 24804069
3-fluoro-4-(6-methoxy-1,3-benzothiazol-2-yl)phenol
CID 136751643
CID 158604119
CID 158604119
2,6-dichloro-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 82830716
4-methoxy-2-([1,3]thiazolo[5,4-b]pyridin-2-yl)aniline
CID 113305036
5-(6-methoxy-1,3-benzothiazol-2-yl)-1H-pyrazol-3-amine
CID 79511841
2-(6-ethoxy-1,3-benzothiazol-2-yl)-4-methylaniline
CID 79511111
2-amino-5-bromobenzenethiol;6-bromo-2-(7-bromo-9,9-diethylfluoren-2-yl)-1,3-benzothiazole;2-bromo-9,9-diethyl-7-methoxyfluorene
CID 160945597

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline (CID 79512202) is 4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline is COc1ccc2nc(-c3cc(Br)ccc3N)sc2c1.
What is the InChIKey of 4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
The InChIKey is PSOKATZWIPGJGR-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(15)2-4-11(10)16/h2-7H,16H2,1H3.
What are the key properties of 4-bromo-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline?
4-bromo-2-(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-2-(6-methoxy-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 79512202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).