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107916-92-7 molecular structure
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(5E)-5-(naphthalen-2-ylmethylidene)-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 37371
Molecular Formular: C14H9NOS2
Molecular Mass: 271.35736
Monoisotopic Mass: 271.01255591
SMILES and InChIs

SMILES:
C\1(=C/c2cc3c(cc2)cccc3)/C(=O)N=C(S1)S
Canonical SMILES:
SC1=NC(=O)/C(=C\c2ccc3c(c2)cccc3)/S1
InChI:
InChI=1S/C14H9NOS2/c16-13-12(18-14(17)15-13)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-8H,(H,15,16,17)/b12-8+
InChIKey:
ATGWUPYXIYFRKP-XYOKQWHBSA-N

Cite this record

CBID:37371 http://www.chembase.cn/molecule-37371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-5-(naphthalen-2-ylmethylidene)-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
(5E)-5-(naphthalen-2-ylmethylidene)-2-sulfanyl-1,3-thiazol-4-one
Synonyms
(5E)-2-Mercapto-5-(2-naphthylmethylene)-1,3-thiazol-4(5H)-one
CAS Number
107916-92-7
MDL Number
MFCD04969039
PubChem SID
161000678
PubChem CID
6508515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6508515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.052873  H Acceptors
H Donor LogD (pH = 5.5) 3.6219091 
LogD (pH = 7.4) 2.769211  Log P 3.7204509 
Molar Refractivity 79.1199 cm3 Polarizability 31.333063 Å3
Polar Surface Area 29.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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