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

C21H17FN2O4S2 — CID 11993529

IUPAC5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one
SMILESO=C1COCC(Cc2ccc(Oc3ccc(/C=C4\SC(=S)NC4=O)c(F)c3)cc2)N1
InChIInChI=1S/C21H17FN2O4S2/c22-17-9-16(6-3-13(17)8-18-20(26)24-21(29)30-18)28-15-4-1-12(2-5-15)7-14-10-27-11-19(25)23-14/h1-6,8-9,14H,7,10-11H2,(H,23,25)(H,24,26,29)/b18-8-
InChIKeySQUJPNUKXNKCGP-LSCVHKIXSA-N
MW444.51 g/mol
LogP3.16
Rot. Bonds5

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

5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one (PubChem CID 11993529) has the molecular formula C21H17FN2O4S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one.

Molecular Properties

Compound Name5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one
PubChem CID11993529
Molecular FormulaC21H17FN2O4S2
Molecular Weight444.51 g/mol
Exact Mass444.06
IUPAC Name5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one
SMILESO=C1COCC(Cc2ccc(Oc3ccc(/C=C4\SC(=S)NC4=O)c(F)c3)cc2)N1
InChIInChI=1S/C21H17FN2O4S2/c22-17-9-16(6-3-13(17)8-18-20(26)24-21(29)30-18)28-15-4-1-12(2-5-15)7-14-10-27-11-19(25)23-14/h1-6,8-9,14H,7,10-11H2,(H,23,25)(H,24,26,29)/b18-8-
InChIKeySQUJPNUKXNKCGP-LSCVHKIXSA-N
XLogP3.16
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
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 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one?
The IUPAC name of 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one (CID 11993529) is 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one.
What is the SMILES notation for 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one?
The canonical SMILES for 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one is O=C1COCC(Cc2ccc(Oc3ccc(/C=C4\SC(=S)NC4=O)c(F)c3)cc2)N1.
What is the InChIKey of 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one?
The InChIKey is SQUJPNUKXNKCGP-LSCVHKIXSA-N. The full InChI is InChI=1S/C21H17FN2O4S2/c22-17-9-16(6-3-13(17)8-18-20(26)24-21(29)30-18)28-15-4-1-12(2-5-15)7-14-10-27-11-19(25)23-14/h1-6,8-9,14H,7,10-11H2,(H,23,25)(H,24,26,29)/b18-8-.
What are the key properties of 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one?
5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one has a molecular weight of 444.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-fluoro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]phenyl]methyl]morpholin-3-one is sourced from PubChem (CID 11993529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).