4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one

C21H17FN2O4S2 — CID 12002432

IUPAC4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)NC3=O)cc2F)cc1
InChIInChI=1S/C21H17FN2O4S2/c1-24-14(11-27-21(24)26)8-12-2-5-15(6-3-12)28-17-7-4-13(9-16(17)22)10-18-19(25)23-20(29)30-18/h2-7,9-10,14H,8,11H2,1H3,(H,23,25,29)/b18-10+
InChIKeyUOGDAJOZDPXIAZ-VCHYOVAHSA-N
MW444.51 g/mol
LogP4.10
Rot. Bonds5

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

4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one (PubChem CID 12002432) has the molecular formula C21H17FN2O4S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
PubChem CID12002432
Molecular FormulaC21H17FN2O4S2
Molecular Weight444.51 g/mol
Exact Mass444.06
IUPAC Name4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one
SMILESCN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)NC3=O)cc2F)cc1
InChIInChI=1S/C21H17FN2O4S2/c1-24-14(11-27-21(24)26)8-12-2-5-15(6-3-12)28-17-7-4-13(9-16(17)22)10-18-19(25)23-20(29)30-18/h2-7,9-10,14H,8,11H2,1H3,(H,23,25,29)/b18-10+
InChIKeyUOGDAJOZDPXIAZ-VCHYOVAHSA-N
XLogP4.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one (CID 12002432) is 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one is CN1C(=O)OCC1Cc1ccc(Oc2ccc(/C=C3/SC(=S)NC3=O)cc2F)cc1.
What is the InChIKey of 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?
The InChIKey is UOGDAJOZDPXIAZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H17FN2O4S2/c1-24-14(11-27-21(24)26)8-12-2-5-15(6-3-12)28-17-7-4-13(9-16(17)22)10-18-19(25)23-20(29)30-18/h2-7,9-10,14H,8,11H2,1H3,(H,23,25,29)/b18-10+.
What are the key properties of 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one?
4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one has a molecular weight of 444.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-fluoro-4-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]-3-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 12002432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).