(E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one

C13H13N3OS — CID 70923391

IUPAC(E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cnc(-c2cccnc2)s1
InChIInChI=1S/C13H13N3OS/c1-16(2)7-5-11(17)12-9-15-13(18-12)10-4-3-6-14-8-10/h3-9H,1-2H3/b7-5+
InChIKeyJXEBGCXQSYPOJX-FNORWQNLSA-N
MW259.33 g/mol
LogP2.46
Rot. Bonds4

About (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 70923391) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID70923391
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name(E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cnc(-c2cccnc2)s1
InChIInChI=1S/C13H13N3OS/c1-16(2)7-5-11(17)12-9-15-13(18-12)10-4-3-6-14-8-10/h3-9H,1-2H3/b7-5+
InChIKeyJXEBGCXQSYPOJX-FNORWQNLSA-N
XLogP2.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 70923391) is (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1cnc(-c2cccnc2)s1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is JXEBGCXQSYPOJX-FNORWQNLSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-16(2)7-5-11(17)12-9-15-13(18-12)10-4-3-6-14-8-10/h3-9H,1-2H3/b7-5+.
What are the key properties of (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 259.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2-pyridin-3-yl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 70923391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).