3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one

C10H14FN3OS — CID 78112837

IUPAC3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCNc1nc(C)c(C(=O)C(F)=CN(C)C)s1
InChIInChI=1S/C10H14FN3OS/c1-6-9(16-10(12-2)13-6)8(15)7(11)5-14(3)4/h5H,1-4H3,(H,12,13)
InChIKeyICRWYPRJWHWXLE-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.05
Rot. Bonds4

About 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one

3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 78112837) has the molecular formula C10H14FN3OS and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID78112837
Molecular FormulaC10H14FN3OS
Molecular Weight243.31 g/mol
Exact Mass243.08
IUPAC Name3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCNc1nc(C)c(C(=O)C(F)=CN(C)C)s1
InChIInChI=1S/C10H14FN3OS/c1-6-9(16-10(12-2)13-6)8(15)7(11)5-14(3)4/h5H,1-4H3,(H,12,13)
InChIKeyICRWYPRJWHWXLE-UHFFFAOYSA-N
XLogP2.05
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-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 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (CID 78112837) is 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is CNc1nc(C)c(C(=O)C(F)=CN(C)C)s1.
What is the InChIKey of 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is ICRWYPRJWHWXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3OS/c1-6-9(16-10(12-2)13-6)8(15)7(11)5-14(3)4/h5H,1-4H3,(H,12,13).
What are the key properties of 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 243.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-fluoro-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 78112837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).