(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one

C18H18N2O3S — CID 30851640

IUPAC(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
SMILESCCOc1ccc2ccc(OCC)c(/C=C3/SC(N)=NC3=O)c2c1
InChIInChI=1S/C18H18N2O3S/c1-3-22-12-7-5-11-6-8-15(23-4-2)14(13(11)9-12)10-16-17(21)20-18(19)24-16/h5-10H,3-4H2,1-2H3,(H2,19,20,21)/b16-10+
InChIKeyVLKKSLBLXKZTFJ-MHWRWJLKSA-N
MW342.42 g/mol
LogP3.57
Rot. Bonds5

About (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 30851640) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
PubChem CID30851640
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one
SMILESCCOc1ccc2ccc(OCC)c(/C=C3/SC(N)=NC3=O)c2c1
InChIInChI=1S/C18H18N2O3S/c1-3-22-12-7-5-11-6-8-15(23-4-2)14(13(11)9-12)10-16-17(21)20-18(19)24-16/h5-10H,3-4H2,1-2H3,(H2,19,20,21)/b16-10+
InChIKeyVLKKSLBLXKZTFJ-MHWRWJLKSA-N
XLogP3.57
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one (CID 30851640) is (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one is CCOc1ccc2ccc(OCC)c(/C=C3/SC(N)=NC3=O)c2c1.
What is the InChIKey of (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is VLKKSLBLXKZTFJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-22-12-7-5-11-6-8-15(23-4-2)14(13(11)9-12)10-16-17(21)20-18(19)24-16/h5-10H,3-4H2,1-2H3,(H2,19,20,21)/b16-10+.
What are the key properties of (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 342.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 30851640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).