2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one

C22H18N2O2S — CID 4663384

IUPAC2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(COc2ccc3ccccc3c2C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C22H18N2O2S/c1-14-6-8-15(9-7-14)13-26-19-11-10-16-4-2-3-5-17(16)18(19)12-20-21(25)24-22(23)27-20/h2-12H,13H2,1H3,(H2,23,24,25)
InChIKeyNPGSRDCONYYSBB-UHFFFAOYSA-N
MW374.47 g/mol
LogP4.66
Rot. Bonds4

About 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4663384) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one
PubChem CID4663384
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(COc2ccc3ccccc3c2C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C22H18N2O2S/c1-14-6-8-15(9-7-14)13-26-19-11-10-16-4-2-3-5-17(16)18(19)12-20-21(25)24-22(23)27-20/h2-12H,13H2,1H3,(H2,23,24,25)
InChIKeyNPGSRDCONYYSBB-UHFFFAOYSA-N
XLogP4.66
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one (CID 4663384) is 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one is Cc1ccc(COc2ccc3ccccc3c2C=C2SC(N)=NC2=O)cc1.
What is the InChIKey of 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is NPGSRDCONYYSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-14-6-8-15(9-7-14)13-26-19-11-10-16-4-2-3-5-17(16)18(19)12-20-21(25)24-22(23)27-20/h2-12H,13H2,1H3,(H2,23,24,25).
What are the key properties of 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 374.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4663384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).