(E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one

C11H16FN3OS — CID 135286425

IUPAC(E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one
SMILESCc1nc(N(C)C)sc1C(=O)/C(F)=C\N(C)C
InChIInChI=1S/C11H16FN3OS/c1-7-10(17-11(13-7)15(4)5)9(16)8(12)6-14(2)3/h6H,1-5H3/b8-6+
InChIKeyVYUVVFTYQNHAKZ-SOFGYWHQSA-N
MW257.33 g/mol
LogP2.07
Rot. Bonds4

About (E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one

(E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one (PubChem CID 135286425) has the molecular formula C11H16FN3OS and a molecular weight of 257.33 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one
PubChem CID135286425
Molecular FormulaC11H16FN3OS
Molecular Weight257.33 g/mol
Exact Mass257.10
IUPAC Name(E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one
SMILESCc1nc(N(C)C)sc1C(=O)/C(F)=C\N(C)C
InChIInChI=1S/C11H16FN3OS/c1-7-10(17-11(13-7)15(4)5)9(16)8(12)6-14(2)3/h6H,1-5H3/b8-6+
InChIKeyVYUVVFTYQNHAKZ-SOFGYWHQSA-N
XLogP2.07
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.07
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-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-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-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one (CID 135286425) is (E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one is Cc1nc(N(C)C)sc1C(=O)/C(F)=C\N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is VYUVVFTYQNHAKZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H16FN3OS/c1-7-10(17-11(13-7)15(4)5)9(16)8(12)6-14(2)3/h6H,1-5H3/b8-6+.
What are the key properties of (E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one?
(E)-3-(dimethylamino)-1-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 257.33 g/mol, XLogP of 2.07, 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-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 135286425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).