2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one

C21H16N2O2S — CID 2885436

IUPAC2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2ccc(OCc3cccc4ccccc34)cc2)S1
InChIInChI=1S/C21H16N2O2S/c22-21-23-20(24)19(26-21)12-14-8-10-17(11-9-14)25-13-16-6-3-5-15-4-1-2-7-18(15)16/h1-12H,13H2,(H2,22,23,24)
InChIKeyKNPBKXPVNQRXOH-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.35
Rot. Bonds4

About 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2885436) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2885436
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2ccc(OCc3cccc4ccccc34)cc2)S1
InChIInChI=1S/C21H16N2O2S/c22-21-23-20(24)19(26-21)12-14-8-10-17(11-9-14)25-13-16-6-3-5-15-4-1-2-7-18(15)16/h1-12H,13H2,(H2,22,23,24)
InChIKeyKNPBKXPVNQRXOH-UHFFFAOYSA-N
XLogP4.35
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.35
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-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one (CID 2885436) is 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)C(=Cc2ccc(OCc3cccc4ccccc34)cc2)S1.
What is the InChIKey of 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is KNPBKXPVNQRXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c22-21-23-20(24)19(26-21)12-14-8-10-17(11-9-14)25-13-16-6-3-5-15-4-1-2-7-18(15)16/h1-12H,13H2,(H2,22,23,24).
What are the key properties of 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 360.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2885436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).