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

C14H14N2OS — CID 6184028

IUPAC(E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C14H14N2OS/c1-16(2)9-8-12(17)13-10-15-14(18-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyDCELCFQVBBHIMU-CMDGGOBGSA-N
MW258.35 g/mol
LogP3.07
Rot. Bonds4

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

(E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 6184028) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID6184028
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name(E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C14H14N2OS/c1-16(2)9-8-12(17)13-10-15-14(18-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyDCELCFQVBBHIMU-CMDGGOBGSA-N
XLogP3.07
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
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)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 6184028) is (E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1cnc(-c2ccccc2)s1.
What is the InChIKey of (E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is DCELCFQVBBHIMU-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-16(2)9-8-12(17)13-10-15-14(18-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+.
What are the key properties of (E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 258.35 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 6184028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).