(E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide

C21H15N3OS — CID 38041841

IUPAC(E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15N3OS/c25-20(11-10-15-5-4-12-22-14-15)23-17-7-3-6-16(13-17)21-24-18-8-1-2-9-19(18)26-21/h1-14H,(H,23,25)/b11-10+
InChIKeyDQJYWUTZUBEAAQ-ZHACJKMWSA-N
MW357.44 g/mol
LogP5.01
Rot. Bonds4

About (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 38041841) has the molecular formula C21H15N3OS and a molecular weight of 357.44 g/mol. Its IUPAC name is (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID38041841
Molecular FormulaC21H15N3OS
Molecular Weight357.44 g/mol
Exact Mass357.09
IUPAC Name(E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H15N3OS/c25-20(11-10-15-5-4-12-22-14-15)23-17-7-3-6-16(13-17)21-24-18-8-1-2-9-19(18)26-21/h1-14H,(H,23,25)/b11-10+
InChIKeyDQJYWUTZUBEAAQ-ZHACJKMWSA-N
XLogP5.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide (CID 38041841) is (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is DQJYWUTZUBEAAQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H15N3OS/c25-20(11-10-15-5-4-12-22-14-15)23-17-7-3-6-16(13-17)21-24-18-8-1-2-9-19(18)26-21/h1-14H,(H,23,25)/b11-10+.
What are the key properties of (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 357.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 38041841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).