(3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one

C20H14OS — CID 1212003

IUPAC(3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C/c2cccc3ccccc23)CSc2ccccc21
InChIInChI=1S/C20H14OS/c21-20-16(13-22-19-11-4-3-10-18(19)20)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-12H,13H2/b16-12+
InChIKeyPZORPLRUBLPFBE-FOWTUZBSSA-N
MW302.40 g/mol
LogP5.21
Rot. Bonds1

About (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one

(3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one (PubChem CID 1212003) has the molecular formula C20H14OS and a molecular weight of 302.40 g/mol. Its IUPAC name is (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one
PubChem CID1212003
Molecular FormulaC20H14OS
Molecular Weight302.40 g/mol
Exact Mass302.08
IUPAC Name(3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one
SMILESO=C1/C(=C/c2cccc3ccccc23)CSc2ccccc21
InChIInChI=1S/C20H14OS/c21-20-16(13-22-19-11-4-3-10-18(19)20)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-12H,13H2/b16-12+
InChIKeyPZORPLRUBLPFBE-FOWTUZBSSA-N
XLogP5.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.40
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one?
The IUPAC name of (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one (CID 1212003) is (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one.
What is the SMILES notation for (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one?
The canonical SMILES for (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one is O=C1/C(=C/c2cccc3ccccc23)CSc2ccccc21.
What is the InChIKey of (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one?
The InChIKey is PZORPLRUBLPFBE-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H14OS/c21-20-16(13-22-19-11-4-3-10-18(19)20)12-15-8-5-7-14-6-1-2-9-17(14)15/h1-12H,13H2/b16-12+.
What are the key properties of (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one?
(3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one has a molecular weight of 302.40 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(naphthalen-1-ylmethylidene)thiochromen-4-one is sourced from PubChem (CID 1212003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).