5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C15H8N4O6S2 — CID 45046534

IUPAC5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=CN2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1
InChIInChI=1S/C15H8N4O6S2/c20-11-9(12(21)17-14(23)16-11)6-18-13(22)10(27-15(18)26)5-7-1-3-8(4-2-7)19(24)25/h1-6H,(H2,16,17,20,21,23)/b10-5+
InChIKeyPCGQGIYCBXXXPJ-BJMVGYQFSA-N
MW404.39 g/mol
LogP1.05
Rot. Bonds3

About 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 45046534) has the molecular formula C15H8N4O6S2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID45046534
Molecular FormulaC15H8N4O6S2
Molecular Weight404.39 g/mol
Exact Mass403.99
IUPAC Name5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=CN2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1
InChIInChI=1S/C15H8N4O6S2/c20-11-9(12(21)17-14(23)16-11)6-18-13(22)10(27-15(18)26)5-7-1-3-8(4-2-7)19(24)25/h1-6H,(H2,16,17,20,21,23)/b10-5+
InChIKeyPCGQGIYCBXXXPJ-BJMVGYQFSA-N
XLogP1.05
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-[[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 20832194
(3E)-3-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
CID 50987675
(5Z)-5-[(4-nitrophenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 7454864
(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360732
(5Z)-5-[(4-nitrophenyl)methylidene]-3-[(E)-(4-nitrophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 11835353
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 676834
5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4239558
(5Z)-3-(4-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378569
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773886
3-butyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3115064
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827

Frequently Asked Questions

What is the IUPAC name of 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 45046534) is 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=CN2C(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1.
What is the InChIKey of 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PCGQGIYCBXXXPJ-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H8N4O6S2/c20-11-9(12(21)17-14(23)16-11)6-18-13(22)10(27-15(18)26)5-7-1-3-8(4-2-7)19(24)25/h1-6H,(H2,16,17,20,21,23)/b10-5+.
What are the key properties of 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 404.39 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 45046534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).