3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C10H14N2O2S — CID 69196415

IUPAC3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCOc1nc(C)c(C(=O)C=CN(C)C)s1
InChIInChI=1S/C10H14N2O2S/c1-7-9(15-10(11-7)14-4)8(13)5-6-12(2)3/h5-6H,1-4H3
InChIKeyYDSOCEFRRSWZFI-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.72
Rot. Bonds4

About 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 69196415) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID69196415
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCOc1nc(C)c(C(=O)C=CN(C)C)s1
InChIInChI=1S/C10H14N2O2S/c1-7-9(15-10(11-7)14-4)8(13)5-6-12(2)3/h5-6H,1-4H3
InChIKeyYDSOCEFRRSWZFI-UHFFFAOYSA-N
XLogP1.72
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 69196415) is 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is COc1nc(C)c(C(=O)C=CN(C)C)s1.
What is the InChIKey of 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is YDSOCEFRRSWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7-9(15-10(11-7)14-4)8(13)5-6-12(2)3/h5-6H,1-4H3.
What are the key properties of 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 226.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69196415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).