(E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide

C12H11ClN2OS — CID 960165

IUPAC(E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC1=NCCS1
InChIInChI=1S/C12H11ClN2OS/c13-10-4-1-9(2-5-10)3-6-11(16)15-12-14-7-8-17-12/h1-6H,7-8H2,(H,14,15,16)/b6-3+
InChIKeyYGJVFOOVKXMVHM-ZZXKWVIFSA-N
MW266.75 g/mol
LogP2.57
Rot. Bonds2

About (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 960165) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID960165
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name(E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC1=NCCS1
InChIInChI=1S/C12H11ClN2OS/c13-10-4-1-9(2-5-10)3-6-11(16)15-12-14-7-8-17-12/h1-6H,7-8H2,(H,14,15,16)/b6-3+
InChIKeyYGJVFOOVKXMVHM-ZZXKWVIFSA-N
XLogP2.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide (CID 960165) is (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC1=NCCS1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is YGJVFOOVKXMVHM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-10-4-1-9(2-5-10)3-6-11(16)15-12-14-7-8-17-12/h1-6H,7-8H2,(H,14,15,16)/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 266.75 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 960165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).