N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide

C23H20N2O2S — CID 8857115

IUPACN-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2\Cc3ccccc3C2=O)cs1
InChIInChI=1S/C23H20N2O2S/c1-14-8-9-20(10-15(14)2)25(16(3)26)23-24-19(13-28-23)12-18-11-17-6-4-5-7-21(17)22(18)27/h4-10,12-13H,11H2,1-3H3/b18-12+
InChIKeyJURXXHVYHRRBPG-LDADJPATSA-N
MW388.49 g/mol
LogP5.27
Rot. Bonds3

About N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide

N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 8857115) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID8857115
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC NameN-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2\Cc3ccccc3C2=O)cs1
InChIInChI=1S/C23H20N2O2S/c1-14-8-9-20(10-15(14)2)25(16(3)26)23-24-19(13-28-23)12-18-11-17-6-4-5-7-21(17)22(18)27/h4-10,12-13H,11H2,1-3H3/b18-12+
InChIKeyJURXXHVYHRRBPG-LDADJPATSA-N
XLogP5.27
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.27
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-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide (CID 8857115) is N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2\Cc3ccccc3C2=O)cs1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is JURXXHVYHRRBPG-LDADJPATSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-14-8-9-20(10-15(14)2)25(16(3)26)23-24-19(13-28-23)12-18-11-17-6-4-5-7-21(17)22(18)27/h4-10,12-13H,11H2,1-3H3/b18-12+.
What are the key properties of N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide?
N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[4-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 8857115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).