8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C26H24N6O4S2 — CID 98360913

IUPAC8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCOc1ccccc1/C=C1/SC(=S)N(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1=O
InChIInChI=1S/C26H24N6O4S2/c1-29-21-20(23(34)30(2)25(29)35)31(14-13-16-9-5-4-6-10-16)24(27-21)28-32-22(33)19(38-26(32)37)15-17-11-7-8-12-18(17)36-3/h4-12,15H,13-14H2,1-3H3,(H,27,28)/b19-15+
InChIKeySETUYXOHJZVLKX-XDJHFCHBSA-N
MW548.65 g/mol
LogP2.91
Rot. Bonds7

About 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 98360913) has the molecular formula C26H24N6O4S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID98360913
Molecular FormulaC26H24N6O4S2
Molecular Weight548.65 g/mol
Exact Mass548.13
IUPAC Name8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCOc1ccccc1/C=C1/SC(=S)N(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1=O
InChIInChI=1S/C26H24N6O4S2/c1-29-21-20(23(34)30(2)25(29)35)31(14-13-16-9-5-4-6-10-16)24(27-21)28-32-22(33)19(38-26(32)37)15-17-11-7-8-12-18(17)36-3/h4-12,15H,13-14H2,1-3H3,(H,27,28)/b19-15+
InChIKeySETUYXOHJZVLKX-XDJHFCHBSA-N
XLogP2.91
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 98360913) is 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is COc1ccccc1/C=C1/SC(=S)N(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCc2ccccc2)C1=O.
What is the InChIKey of 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is SETUYXOHJZVLKX-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H24N6O4S2/c1-29-21-20(23(34)30(2)25(29)35)31(14-13-16-9-5-4-6-10-16)24(27-21)28-32-22(33)19(38-26(32)37)15-17-11-7-8-12-18(17)36-3/h4-12,15H,13-14H2,1-3H3,(H,27,28)/b19-15+.
What are the key properties of 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 548.65 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 98360913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).