4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline

C21H19N3S — CID 73354182

IUPAC4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline
SMILESCCN(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H19N3S/c1-2-24(15-16-6-5-13-22-14-16)18-11-9-17(10-12-18)21-23-19-7-3-4-8-20(19)25-21/h3-14H,2,15H2,1H3
InChIKeyLJFGZVCSOHJFAK-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.38
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline

4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline (PubChem CID 73354182) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline
PubChem CID73354182
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline
SMILESCCN(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C21H19N3S/c1-2-24(15-16-6-5-13-22-14-16)18-11-9-17(10-12-18)21-23-19-7-3-4-8-20(19)25-21/h3-14H,2,15H2,1H3
InChIKeyLJFGZVCSOHJFAK-UHFFFAOYSA-N
XLogP5.38
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.38
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-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline (CID 73354182) is 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline is CCN(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is LJFGZVCSOHJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-2-24(15-16-6-5-13-22-14-16)18-11-9-17(10-12-18)21-23-19-7-3-4-8-20(19)25-21/h3-14H,2,15H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline?
4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 345.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-ethyl-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 73354182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).