3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C24H19NO2S2 — CID 2788975

IUPAC3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)C(=Cc3cccc(OCc4ccccc4)c3)SC2=S)c1
InChIInChI=1S/C24H19NO2S2/c1-17-7-5-11-20(13-17)25-23(26)22(29-24(25)28)15-19-10-6-12-21(14-19)27-16-18-8-3-2-4-9-18/h2-15H,16H2,1H3
InChIKeyABAGBODHVLPNEE-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.98
Rot. Bonds5

About 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2788975) has the molecular formula C24H19NO2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2788975
Molecular FormulaC24H19NO2S2
Molecular Weight417.56 g/mol
Exact Mass417.09
IUPAC Name3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc(N2C(=O)C(=Cc3cccc(OCc4ccccc4)c3)SC2=S)c1
InChIInChI=1S/C24H19NO2S2/c1-17-7-5-11-20(13-17)25-23(26)22(29-24(25)28)15-19-10-6-12-21(14-19)27-16-18-8-3-2-4-9-18/h2-15H,16H2,1H3
InChIKeyABAGBODHVLPNEE-UHFFFAOYSA-N
XLogP5.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[3-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2289591
(5Z)-2-imino-3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16633218
(5E)-3-(4-ethoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124522903
3-(4-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514540
methyl 4-[4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2791183
5-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4043050
(5Z)-3-(2,6-dimethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838933
(5E)-3-(3-methoxyphenyl)-5-[(3-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46666261
[3-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] methanesulfonate
CID 2298358
3-(2-ethylphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4514539
3-ethyl-5-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1346761
(5E)-3-(3-bromophenyl)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126203728

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2788975) is 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc(N2C(=O)C(=Cc3cccc(OCc4ccccc4)c3)SC2=S)c1.
What is the InChIKey of 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ABAGBODHVLPNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO2S2/c1-17-7-5-11-20(13-17)25-23(26)22(29-24(25)28)15-19-10-6-12-21(14-19)27-16-18-8-3-2-4-9-18/h2-15H,16H2,1H3.
What are the key properties of 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.56 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2788975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).