(5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22N2O4S2 — CID 18808189

IUPAC(5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CN(C(=O)CN2C(=O)/C(=C/c3ccc(-c4ccccc4)o3)SC2=S)CC(C)O1
InChIInChI=1S/C22H22N2O4S2/c1-14-11-23(12-15(2)27-14)20(25)13-24-21(26)19(30-22(24)29)10-17-8-9-18(28-17)16-6-4-3-5-7-16/h3-10,14-15H,11-13H2,1-2H3/b19-10-
InChIKeyOUSOTMCOKKSHLN-GRSHGNNSSA-N
MW442.56 g/mol
LogP3.78
Rot. Bonds4

About (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 18808189) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID18808189
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name(5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1CN(C(=O)CN2C(=O)/C(=C/c3ccc(-c4ccccc4)o3)SC2=S)CC(C)O1
InChIInChI=1S/C22H22N2O4S2/c1-14-11-23(12-15(2)27-14)20(25)13-24-21(26)19(30-22(24)29)10-17-8-9-18(28-17)16-6-4-3-5-7-16/h3-10,14-15H,11-13H2,1-2H3/b19-10-
InChIKeyOUSOTMCOKKSHLN-GRSHGNNSSA-N
XLogP3.78
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
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'}

Analyze (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
3-(3-hydroxypropyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114437
N-[3-[4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl]acetamide
CID 91141155
3-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propyl acetate
CID 87482635
2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4190166
4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid
CID 72654961
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 143248385
4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 11719044
2-[(5E)-5-[[5-(4-methoxyphenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2140734
ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 24756226
N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide
CID 176596901
3-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 508093

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 18808189) is (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1CN(C(=O)CN2C(=O)/C(=C/c3ccc(-c4ccccc4)o3)SC2=S)CC(C)O1.
What is the InChIKey of (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OUSOTMCOKKSHLN-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-14-11-23(12-15(2)27-14)20(25)13-24-21(26)19(30-22(24)29)10-17-8-9-18(28-17)16-6-4-3-5-7-16/h3-10,14-15H,11-13H2,1-2H3/b19-10-.
What are the key properties of (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 442.56 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 18808189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).