[2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate

C25H20N2O6S3 — CID 20727600

IUPAC[2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate
SMILESCCC(=O)OC1=C(OC(=O)CC)SC(=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)S1
InChIInChI=1S/C25H20N2O6S3/c1-3-17(28)32-22-23(33-18(29)4-2)36-24(35-22)19-20(30)26(15-11-7-5-8-12-15)25(34)27(21(19)31)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyGMFXZHPOQYAGPI-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.08
Rot. Bonds6

About [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate

[2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate (PubChem CID 20727600) has the molecular formula C25H20N2O6S3 and a molecular weight of 540.64 g/mol. Its IUPAC name is [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate.

Molecular Properties

Compound Name[2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate
PubChem CID20727600
Molecular FormulaC25H20N2O6S3
Molecular Weight540.64 g/mol
Exact Mass540.05
IUPAC Name[2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate
SMILESCCC(=O)OC1=C(OC(=O)CC)SC(=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)S1
InChIInChI=1S/C25H20N2O6S3/c1-3-17(28)32-22-23(33-18(29)4-2)36-24(35-22)19-20(30)26(15-11-7-5-8-12-15)25(34)27(21(19)31)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyGMFXZHPOQYAGPI-UHFFFAOYSA-N
XLogP5.08
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate with MolForge

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Related Compounds

5-(1-ethoxypropylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86733634
phenyl propanoate
CID 161258381
ethyl 2-[4-[(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 50873524
[2-(3-ethyl-1-methyl-5-oxopyrazol-4-ylidene)-4-propanoyloxy-1,3-benzodithiol-7-yl] propanoate
CID 89169423
5-(dimethylaminomethylidene)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3648464
5-(2-chloroacetyl)-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 15054936
[6-tert-butyl-4-(1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)thiopyran-2-yl] propanoate
CID 59097442
4-(1,3-benzodithiol-2-ylidene)-1,2-diphenylpyrazolidine-3,5-dione
CID 155329829
(5Z)-5-[(2-ethoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126056705
(2E)-2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetic acid
CID 34552324
(5Z)-5-[(4-methoxyphenyl)methylidene]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6448579
(5E)-5-[(3-ethoxy-2-hydroxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1291330

Frequently Asked Questions

What is the IUPAC name of [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate?
The IUPAC name of [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate (CID 20727600) is [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate.
What is the SMILES notation for [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate?
The canonical SMILES for [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate is CCC(=O)OC1=C(OC(=O)CC)SC(=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)S1.
What is the InChIKey of [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate?
The InChIKey is GMFXZHPOQYAGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S3/c1-3-17(28)32-22-23(33-18(29)4-2)36-24(35-22)19-20(30)26(15-11-7-5-8-12-15)25(34)27(21(19)31)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3.
What are the key properties of [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate?
[2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate has a molecular weight of 540.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,6-dioxo-1,3-diphenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)-5-propanoyloxy-1,3-dithiol-4-yl] propanoate is sourced from PubChem (CID 20727600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).