(5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19NO5S3 — CID 71655887

IUPAC(5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)SC2=S)c1
InChIInChI=1S/C24H19NO5S3/c1-29-20-5-3-4-17(15-20)25-23(26)22(32-24(25)31)14-16-6-8-18(9-7-16)30-19-10-12-21(13-11-19)33(2,27)28/h3-15H,1-2H3/b22-14-
InChIKeyQPRWDIHTEYNXCK-HMAPJEAMSA-N
MW497.62 g/mol
LogP5.30
Rot. Bonds6

About (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71655887) has the molecular formula C24H19NO5S3 and a molecular weight of 497.62 g/mol. Its IUPAC name is (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71655887
Molecular FormulaC24H19NO5S3
Molecular Weight497.62 g/mol
Exact Mass497.04
IUPAC Name(5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)SC2=S)c1
InChIInChI=1S/C24H19NO5S3/c1-29-20-5-3-4-17(15-20)25-23(26)22(32-24(25)31)14-16-6-8-18(9-7-16)30-19-10-12-21(13-11-19)33(2,27)28/h3-15H,1-2H3/b22-14-
InChIKeyQPRWDIHTEYNXCK-HMAPJEAMSA-N
XLogP5.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

4-[[3-(3-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 4763241
3-[3-[4-(4-methylpiperazin-1-yl)butoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 78140177
(5E)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1286803
(5E)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46666261
(5E)-3-(3-bromophenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1376955
3-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360445
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068845
(5Z)-3-(3-methoxyphenyl)-5-[(4-octoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6181696
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-(3-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24564700
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 1354925
3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;dihydrochloride
CID 78140278
3-(3-fluorophenyl)-5-[[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5188995

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71655887) is (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)SC2=S)c1.
What is the InChIKey of (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QPRWDIHTEYNXCK-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H19NO5S3/c1-29-20-5-3-4-17(15-20)25-23(26)22(32-24(25)31)14-16-6-8-18(9-7-16)30-19-10-12-21(13-11-19)33(2,27)28/h3-15H,1-2H3/b22-14-.
What are the key properties of (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 497.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-methoxyphenyl)-5-[[4-(4-methylsulfonylphenoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71655887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).