1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one

C26H23NO2S — CID 57399994

IUPAC1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(C)c1C
InChIInChI=1S/C26H23NO2S/c1-16(2)26(28)22-11-12-24(18(4)17(22)3)29-14-25-27-23(15-30-25)21-10-9-19-7-5-6-8-20(19)13-21/h5-13,15H,1,14H2,2-4H3
InChIKeyOJMBRKQSYMYLOI-UHFFFAOYSA-N
MW413.54 g/mol
LogP6.92
Rot. Bonds6

About 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one

1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (PubChem CID 57399994) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
PubChem CID57399994
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(C)c1C
InChIInChI=1S/C26H23NO2S/c1-16(2)26(28)22-11-12-24(18(4)17(22)3)29-14-25-27-23(15-30-25)21-10-9-19-7-5-6-8-20(19)13-21/h5-13,15H,1,14H2,2-4H3
InChIKeyOJMBRKQSYMYLOI-UHFFFAOYSA-N
XLogP6.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.92
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 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one (CID 57399994) is 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(C)c1C.
What is the InChIKey of 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
The InChIKey is OJMBRKQSYMYLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S/c1-16(2)26(28)22-11-12-24(18(4)17(22)3)29-14-25-27-23(15-30-25)21-10-9-19-7-5-6-8-20(19)13-21/h5-13,15H,1,14H2,2-4H3.
What are the key properties of 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one?
1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one has a molecular weight of 413.54 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 57399994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).