3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one

C22H16N2O2S4 — CID 132506893

IUPAC3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one
SMILESO=c1cc(-c2ccccc2)sc(=S)n1CCn1c(=O)cc(-c2ccccc2)sc1=S
InChIInChI=1S/C22H16N2O2S4/c25-19-13-17(15-7-3-1-4-8-15)29-21(27)23(19)11-12-24-20(26)14-18(30-22(24)28)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
InChIKeyDTIWYHAJWCRMBF-UHFFFAOYSA-N
MW468.65 g/mol
LogP5.63
Rot. Bonds5

About 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one

3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one (PubChem CID 132506893) has the molecular formula C22H16N2O2S4 and a molecular weight of 468.65 g/mol. Its IUPAC name is 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one.

Molecular Properties

Compound Name3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one
PubChem CID132506893
Molecular FormulaC22H16N2O2S4
Molecular Weight468.65 g/mol
Exact Mass468.01
IUPAC Name3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one
SMILESO=c1cc(-c2ccccc2)sc(=S)n1CCn1c(=O)cc(-c2ccccc2)sc1=S
InChIInChI=1S/C22H16N2O2S4/c25-19-13-17(15-7-3-1-4-8-15)29-21(27)23(19)11-12-24-20(26)14-18(30-22(24)28)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2
InChIKeyDTIWYHAJWCRMBF-UHFFFAOYSA-N
XLogP5.63
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)-N-phenylbutanamide
CID 23960254
3-[3-(2-chlorophenothiazin-10-yl)-3-oxopropyl]-6-(4-methylphenyl)-2-sulfanylidene-1,3-thiazin-4-one
CID 23733690
3-(3-methoxypropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2081075
ethane;2-ethylsulfanyl-6-phenylthiopyran-4-one
CID 91591273
3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
CID 3470648
6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3295525
4-oxo-6-phenylthiopyran-2-carboxylic acid
CID 171384709
3-methyl-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 948701
3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3289686
ethyl 4-methyl-5-oxo-2-phenyl-6H-thieno[3,2-b]pyrrole-6-carboxylate
CID 101171861
3-butyl-6-[2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-sulfanylidene-1,3-thiazin-4-one
CID 23848270
methyl 4-methyl-5-oxo-2-phenylthieno[3,2-b]pyridine-7-carboxylate
CID 10780490

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one?
The IUPAC name of 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one (CID 132506893) is 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one.
What is the SMILES notation for 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one?
The canonical SMILES for 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one is O=c1cc(-c2ccccc2)sc(=S)n1CCn1c(=O)cc(-c2ccccc2)sc1=S.
What is the InChIKey of 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one?
The InChIKey is DTIWYHAJWCRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S4/c25-19-13-17(15-7-3-1-4-8-15)29-21(27)23(19)11-12-24-20(26)14-18(30-22(24)28)16-9-5-2-6-10-16/h1-10,13-14H,11-12H2.
What are the key properties of 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one?
3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one has a molecular weight of 468.65 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-oxo-6-phenyl-2-sulfanylidene-1,3-thiazin-3-yl)ethyl]-6-phenyl-2-sulfanylidene-1,3-thiazin-4-one is sourced from PubChem (CID 132506893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).