4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline

C15H14N2O2S — CID 10803130

IUPAC4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cc2nc(-c3ccc(N)cc3)sc2cc1OC
InChIInChI=1S/C15H14N2O2S/c1-18-12-7-11-14(8-13(12)19-2)20-15(17-11)9-3-5-10(16)6-4-9/h3-8H,16H2,1-2H3
InChIKeyVNAQJWYLCRBFFP-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.56
Rot. Bonds3

About 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline

4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline (PubChem CID 10803130) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

Compound Name4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline
PubChem CID10803130
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline
SMILESCOc1cc2nc(-c3ccc(N)cc3)sc2cc1OC
InChIInChI=1S/C15H14N2O2S/c1-18-12-7-11-14(8-13(12)19-2)20-15(17-11)9-3-5-10(16)6-4-9/h3-8H,16H2,1-2H3
InChIKeyVNAQJWYLCRBFFP-UHFFFAOYSA-N
XLogP3.56
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline?
The IUPAC name of 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline (CID 10803130) is 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline.
What is the SMILES notation for 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline?
The canonical SMILES for 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline is COc1cc2nc(-c3ccc(N)cc3)sc2cc1OC.
What is the InChIKey of 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline?
The InChIKey is VNAQJWYLCRBFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-18-12-7-11-14(8-13(12)19-2)20-15(17-11)9-3-5-10(16)6-4-9/h3-8H,16H2,1-2H3.
What are the key properties of 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline?
4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline has a molecular weight of 286.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 10803130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).