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

C14H12N2OS — CID 10587179

IUPAC(2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESNc1ncc(/C=C2\CCc3ccccc3C2=O)s1
InChIInChI=1S/C14H12N2OS/c15-14-16-8-11(18-14)7-10-6-5-9-3-1-2-4-12(9)13(10)17/h1-4,7-8H,5-6H2,(H2,15,16)/b10-7+
InChIKeyZFYFUMAODCHFDN-JXMROGBWSA-N
MW256.33 g/mol
LogP2.94
Rot. Bonds1

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

(2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 10587179) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID10587179
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name(2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESNc1ncc(/C=C2\CCc3ccccc3C2=O)s1
InChIInChI=1S/C14H12N2OS/c15-14-16-8-11(18-14)7-10-6-5-9-3-1-2-4-12(9)13(10)17/h1-4,7-8H,5-6H2,(H2,15,16)/b10-7+
InChIKeyZFYFUMAODCHFDN-JXMROGBWSA-N
XLogP2.94
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
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 (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 10587179) is (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one is Nc1ncc(/C=C2\CCc3ccccc3C2=O)s1.
What is the InChIKey of (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is ZFYFUMAODCHFDN-JXMROGBWSA-N. The full InChI is InChI=1S/C14H12N2OS/c15-14-16-8-11(18-14)7-10-6-5-9-3-1-2-4-12(9)13(10)17/h1-4,7-8H,5-6H2,(H2,15,16)/b10-7+.
What are the key properties of (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 256.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-amino-1,3-thiazol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 10587179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).