(6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one

C11H10N2OS2 — CID 15306310

IUPAC(6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
SMILESCSC1=NNC(=O)/C(=C/c2ccccc2)S1
InChIInChI=1S/C11H10N2OS2/c1-15-11-13-12-10(14)9(16-11)7-8-5-3-2-4-6-8/h2-7H,1H3,(H,12,14)/b9-7-
InChIKeySPFNXJAAOPFWQQ-CLFYSBASSA-N
MW250.35 g/mol
LogP2.52
Rot. Bonds1

About (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one

(6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one (PubChem CID 15306310) has the molecular formula C11H10N2OS2 and a molecular weight of 250.35 g/mol. Its IUPAC name is (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name(6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
PubChem CID15306310
Molecular FormulaC11H10N2OS2
Molecular Weight250.35 g/mol
Exact Mass250.02
IUPAC Name(6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
SMILESCSC1=NNC(=O)/C(=C/c2ccccc2)S1
InChIInChI=1S/C11H10N2OS2/c1-15-11-13-12-10(14)9(16-11)7-8-5-3-2-4-6-8/h2-7H,1H3,(H,12,14)/b9-7-
InChIKeySPFNXJAAOPFWQQ-CLFYSBASSA-N
XLogP2.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 52.52
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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Related Compounds

(6E)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one
CID 5471191
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533
5-benzylidene-2-methyl-1,3-thiazol-4-one
CID 86629114
(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 125477626
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 11075920
4-benzylidene-3-phenyl-1H-pyrazol-5-one
CID 85436313
5-benzylidene-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135486652
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
(5E)-5-benzylidene-2-(4-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137063495
(5Z)-2-(2-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490206
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one (CID 15306310) is (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one is CSC1=NNC(=O)/C(=C/c2ccccc2)S1.
What is the InChIKey of (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one?
The InChIKey is SPFNXJAAOPFWQQ-CLFYSBASSA-N. The full InChI is InChI=1S/C11H10N2OS2/c1-15-11-13-12-10(14)9(16-11)7-8-5-3-2-4-6-8/h2-7H,1H3,(H,12,14)/b9-7-.
What are the key properties of (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one?
(6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one has a molecular weight of 250.35 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-benzylidene-2-methylsulfanyl-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 15306310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).