N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide

C22H19ClN2O2S — CID 17494852

IUPACN-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)c2ccc(Cl)cc2)cs1)c1cccc(C)c1C
InChIInChI=1S/C22H19ClN2O2S/c1-14-5-4-6-20(15(14)2)25(16(3)26)22-24-19(13-28-22)11-12-21(27)17-7-9-18(23)10-8-17/h4-13H,1-3H3/b12-11+
InChIKeyLNGLSASZRPLFJE-VAWYXSNFSA-N
MW410.93 g/mol
LogP5.99
Rot. Bonds5

About N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide

N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 17494852) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID17494852
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)c2ccc(Cl)cc2)cs1)c1cccc(C)c1C
InChIInChI=1S/C22H19ClN2O2S/c1-14-5-4-6-20(15(14)2)25(16(3)26)22-24-19(13-28-22)11-12-21(27)17-7-9-18(23)10-8-17/h4-13H,1-3H3/b12-11+
InChIKeyLNGLSASZRPLFJE-VAWYXSNFSA-N
XLogP5.99
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.99
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 N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide (CID 17494852) is N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide is CC(=O)N(c1nc(/C=C/C(=O)c2ccc(Cl)cc2)cs1)c1cccc(C)c1C.
What is the InChIKey of N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is LNGLSASZRPLFJE-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-14-5-4-6-20(15(14)2)25(16(3)26)22-24-19(13-28-22)11-12-21(27)17-7-9-18(23)10-8-17/h4-13H,1-3H3/b12-11+.
What are the key properties of N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide?
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 410.93 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 17494852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).