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

C15H9N3O5S2 — CID 20832194

IUPAC5-[[(5E)-5-[(4-hydroxyphenyl)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(O)cc3)SC2=S)C(=O)N1
InChIInChI=1S/C15H9N3O5S2/c19-8-3-1-7(2-4-8)5-10-13(22)18(15(24)25-10)6-9-11(20)16-14(23)17-12(9)21/h1-6,19H,(H2,16,17,20,21,23)/b10-5+
InChIKeyROSDZFDGNGNCGS-BJMVGYQFSA-N
MW375.39 g/mol
LogP0.84
Rot. Bonds2

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

5-[[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 20832194) has the molecular formula C15H9N3O5S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-[[(5E)-5-[(4-hydroxyphenyl)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-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID20832194
Molecular FormulaC15H9N3O5S2
Molecular Weight375.39 g/mol
Exact Mass375.00
IUPAC Name5-[[(5E)-5-[(4-hydroxyphenyl)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(O)cc3)SC2=S)C(=O)N1
InChIInChI=1S/C15H9N3O5S2/c19-8-3-1-7(2-4-8)5-10-13(22)18(15(24)25-10)6-9-11(20)16-14(23)17-12(9)21/h1-6,19H,(H2,16,17,20,21,23)/b10-5+
InChIKeyROSDZFDGNGNCGS-BJMVGYQFSA-N
XLogP0.84
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
5-[[(5E)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5467830
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2838529
(5Z)-3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377265
5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350494
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2787572
2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 3110957
(2R)-2-[5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1419140
3-butan-2-yl-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172878684
(5Z)-3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2261034
3-anilino-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1366182
(5Z)-3-(2,6-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838917

Frequently Asked Questions

What is the IUPAC name of 5-[[(5E)-5-[(4-hydroxyphenyl)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-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 20832194) is 5-[[(5E)-5-[(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(O)cc3)SC2=S)C(=O)N1.
What is the InChIKey of 5-[[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ROSDZFDGNGNCGS-BJMVGYQFSA-N. The full InChI is InChI=1S/C15H9N3O5S2/c19-8-3-1-7(2-4-8)5-10-13(22)18(15(24)25-10)6-9-11(20)16-14(23)17-12(9)21/h1-6,19H,(H2,16,17,20,21,23)/b10-5+.
What are the key properties of 5-[[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 375.39 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5E)-5-[(4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 20832194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).