(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

C24H26N2O6S2 — CID 6372473

IUPAC(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)s1
InChIInChI=1S/C24H26N2O6S2/c1-24(2,3)21(27)15-22-25-23(28)20(33-22)14-17-6-9-19(32-17)16-4-7-18(8-5-16)34(29,30)26-10-12-31-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,25,28)/b20-14+,22-15+
InChIKeyGBCYQIDUUDCSRO-WOFUFUJRSA-N
MW502.61 g/mol
LogP1.94
Rot. Bonds5

About (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one

(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 6372473) has the molecular formula C24H26N2O6S2 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID6372473
Molecular FormulaC24H26N2O6S2
Molecular Weight502.61 g/mol
Exact Mass502.12
IUPAC Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)s1
InChIInChI=1S/C24H26N2O6S2/c1-24(2,3)21(27)15-22-25-23(28)20(33-22)14-17-6-9-19(32-17)16-4-7-18(8-5-16)34(29,30)26-10-12-31-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,25,28)/b20-14+,22-15+
InChIKeyGBCYQIDUUDCSRO-WOFUFUJRSA-N
XLogP1.94
TPSA109.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 6372473) is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)s1.
What is the InChIKey of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GBCYQIDUUDCSRO-WOFUFUJRSA-N. The full InChI is InChI=1S/C24H26N2O6S2/c1-24(2,3)21(27)15-22-25-23(28)20(33-22)14-17-6-9-19(32-17)16-4-7-18(8-5-16)34(29,30)26-10-12-31-13-11-26/h4-9,14-15H,10-13H2,1-3H3,(H,25,28)/b20-14+,22-15+.
What are the key properties of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 502.61 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[5-(4-morpholin-4-ylsulfonylphenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6372473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).