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

C27H25NO2S — CID 57393067

IUPAC1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(C)c1C
InChIInChI=1S/C27H25NO2S/c1-5-17(2)27(29)23-12-13-25(19(4)18(23)3)30-15-26-28-24(16-31-26)22-11-10-20-8-6-7-9-21(20)14-22/h6-14,16H,2,5,15H2,1,3-4H3
InChIKeyPTRVIOOYBSCOSA-UHFFFAOYSA-N
MW427.57 g/mol
LogP7.31
Rot. Bonds7

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

1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one (PubChem CID 57393067) has the molecular formula C27H25NO2S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one.

Molecular Properties

Compound Name1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
PubChem CID57393067
Molecular FormulaC27H25NO2S
Molecular Weight427.57 g/mol
Exact Mass427.16
IUPAC Name1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one
SMILESC=C(CC)C(=O)c1ccc(OCc2nc(-c3ccc4ccccc4c3)cs2)c(C)c1C
InChIInChI=1S/C27H25NO2S/c1-5-17(2)27(29)23-12-13-25(19(4)18(23)3)30-15-26-28-24(16-31-26)22-11-10-20-8-6-7-9-21(20)14-22/h6-14,16H,2,5,15H2,1,3-4H3
InChIKeyPTRVIOOYBSCOSA-UHFFFAOYSA-N
XLogP7.31
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 57.31
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-methylidenebutan-1-one?
The IUPAC name of 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one (CID 57393067) is 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-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-methylidenebutan-1-one?
The canonical SMILES for 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one is C=C(CC)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-methylidenebutan-1-one?
The InChIKey is PTRVIOOYBSCOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2S/c1-5-17(2)27(29)23-12-13-25(19(4)18(23)3)30-15-26-28-24(16-31-26)22-11-10-20-8-6-7-9-21(20)14-22/h6-14,16H,2,5,15H2,1,3-4H3.
What are the key properties of 1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one?
1-[2,3-dimethyl-4-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylidenebutan-1-one has a molecular weight of 427.57 g/mol, XLogP of 7.31, 7 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-methylidenebutan-1-one is sourced from PubChem (CID 57393067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).