4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline

C16H16N2OS — CID 11129817

IUPAC4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
SMILESCOc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIInChI=1S/C16H16N2OS/c1-18(2)12-6-4-11(5-7-12)16-17-14-9-8-13(19-3)10-15(14)20-16/h4-10H,1-3H3
InChIKeyPOFIKJKJPDPHTI-UHFFFAOYSA-N
MW284.38 g/mol
LogP4.04
Rot. Bonds3

About 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline

4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline (PubChem CID 11129817) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
PubChem CID11129817
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline
SMILESCOc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1
InChIInChI=1S/C16H16N2OS/c1-18(2)12-6-4-11(5-7-12)16-17-14-9-8-13(19-3)10-15(14)20-16/h4-10H,1-3H3
InChIKeyPOFIKJKJPDPHTI-UHFFFAOYSA-N
XLogP4.04
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline (CID 11129817) is 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline is COc1ccc2nc(-c3ccc(N(C)C)cc3)sc2c1.
What is the InChIKey of 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
The InChIKey is POFIKJKJPDPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-18(2)12-6-4-11(5-7-12)16-17-14-9-8-13(19-3)10-15(14)20-16/h4-10H,1-3H3.
What are the key properties of 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline?
4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline has a molecular weight of 284.38 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-1,3-benzothiazol-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 11129817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).