4-(1,2-benzothiazol-3-yl)-N-methylaniline

C14H12N2S — CID 12555106

IUPAC4-(1,2-benzothiazol-3-yl)-N-methylaniline
SMILESCNc1ccc(-c2nsc3ccccc23)cc1
InChIInChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)17-16-14/h2-9,15H,1H3
InChIKeyPQWLQRSBRRFYAL-UHFFFAOYSA-N
MW240.33 g/mol
LogP4.01
Rot. Bonds2

About 4-(1,2-benzothiazol-3-yl)-N-methylaniline

4-(1,2-benzothiazol-3-yl)-N-methylaniline (PubChem CID 12555106) has the molecular formula C14H12N2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-3-yl)-N-methylaniline.

Molecular Properties

Compound Name4-(1,2-benzothiazol-3-yl)-N-methylaniline
PubChem CID12555106
Molecular FormulaC14H12N2S
Molecular Weight240.33 g/mol
Exact Mass240.07
IUPAC Name4-(1,2-benzothiazol-3-yl)-N-methylaniline
SMILESCNc1ccc(-c2nsc3ccccc23)cc1
InChIInChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)17-16-14/h2-9,15H,1H3
InChIKeyPQWLQRSBRRFYAL-UHFFFAOYSA-N
XLogP4.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzothiazol-3-yl)-N-methylaniline?
The IUPAC name of 4-(1,2-benzothiazol-3-yl)-N-methylaniline (CID 12555106) is 4-(1,2-benzothiazol-3-yl)-N-methylaniline.
What is the SMILES notation for 4-(1,2-benzothiazol-3-yl)-N-methylaniline?
The canonical SMILES for 4-(1,2-benzothiazol-3-yl)-N-methylaniline is CNc1ccc(-c2nsc3ccccc23)cc1.
What is the InChIKey of 4-(1,2-benzothiazol-3-yl)-N-methylaniline?
The InChIKey is PQWLQRSBRRFYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)17-16-14/h2-9,15H,1H3.
What are the key properties of 4-(1,2-benzothiazol-3-yl)-N-methylaniline?
4-(1,2-benzothiazol-3-yl)-N-methylaniline has a molecular weight of 240.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-3-yl)-N-methylaniline is sourced from PubChem (CID 12555106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).