(E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one

C8H9ClN2OS — CID 156558426

IUPAC(E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1scnc1Cl
InChIInChI=1S/C8H9ClN2OS/c1-11(2)4-3-6(12)7-8(9)10-5-13-7/h3-5H,1-2H3/b4-3+
InChIKeyAMTRSDNOZJVHLU-ONEGZZNKSA-N
MW216.69 g/mol
LogP2.05
Rot. Bonds3

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

(E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 156558426) has the molecular formula C8H9ClN2OS and a molecular weight of 216.69 g/mol. Its IUPAC name is (E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID156558426
Molecular FormulaC8H9ClN2OS
Molecular Weight216.69 g/mol
Exact Mass216.01
IUPAC Name(E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1scnc1Cl
InChIInChI=1S/C8H9ClN2OS/c1-11(2)4-3-6(12)7-8(9)10-5-13-7/h3-5H,1-2H3/b4-3+
InChIKeyAMTRSDNOZJVHLU-ONEGZZNKSA-N
XLogP2.05
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.05
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)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one (CID 156558426) is (E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1scnc1Cl.
What is the InChIKey of (E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is AMTRSDNOZJVHLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9ClN2OS/c1-11(2)4-3-6(12)7-8(9)10-5-13-7/h3-5H,1-2H3/b4-3+.
What are the key properties of (E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 216.69 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-1,3-thiazol-5-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 156558426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).