5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

C27H26N2O6S2 — CID 154294586

IUPAC5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCC(CCCCOc1ccc(C=C2OC(=S)NC2=O)cc1)Oc1ccc(C=C2OC(=S)NC2=O)cc1
InChIInChI=1S/C27H26N2O6S2/c1-2-19(33-21-12-8-18(9-13-21)16-23-25(31)29-27(37)35-23)5-3-4-14-32-20-10-6-17(7-11-20)15-22-24(30)28-26(36)34-22/h6-13,15-16,19H,2-5,14H2,1H3,(H,28,30,36)(H,29,31,37)
InChIKeyBWQHMVVJDKUQGP-UHFFFAOYSA-N
MW538.65 g/mol
LogP4.64
Rot. Bonds11

About 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 154294586) has the molecular formula C27H26N2O6S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID154294586
Molecular FormulaC27H26N2O6S2
Molecular Weight538.65 g/mol
Exact Mass538.12
IUPAC Name5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCC(CCCCOc1ccc(C=C2OC(=S)NC2=O)cc1)Oc1ccc(C=C2OC(=S)NC2=O)cc1
InChIInChI=1S/C27H26N2O6S2/c1-2-19(33-21-12-8-18(9-13-21)16-23-25(31)29-27(37)35-23)5-3-4-14-32-20-10-6-17(7-11-20)15-22-24(30)28-26(36)34-22/h6-13,15-16,19H,2-5,14H2,1H3,(H,28,30,36)(H,29,31,37)
InChIKeyBWQHMVVJDKUQGP-UHFFFAOYSA-N
XLogP4.64
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 154294586) is 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is CCC(CCCCOc1ccc(C=C2OC(=S)NC2=O)cc1)Oc1ccc(C=C2OC(=S)NC2=O)cc1.
What is the InChIKey of 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is BWQHMVVJDKUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6S2/c1-2-19(33-21-12-8-18(9-13-21)16-23-25(31)29-27(37)35-23)5-3-4-14-32-20-10-6-17(7-11-20)15-22-24(30)28-26(36)34-22/h6-13,15-16,19H,2-5,14H2,1H3,(H,28,30,36)(H,29,31,37).
What are the key properties of 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 538.65 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-[4-[(4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)methyl]phenoxy]heptoxy]phenyl]methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 154294586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).