3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C21H23N3O4S3 — CID 3611069

IUPAC3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(C)C3=O)oc2N2CCC(C)CC2)cc1
InChIInChI=1S/C21H23N3O4S3/c1-13-4-6-15(7-5-13)31(26,27)18-20(24-10-8-14(2)9-11-24)28-17(22-18)12-16-19(25)23(3)21(29)30-16/h4-7,12,14H,8-11H2,1-3H3
InChIKeyJXEOCOSWMFISQE-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.88
Rot. Bonds4

About 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3611069) has the molecular formula C21H23N3O4S3 and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3611069
Molecular FormulaC21H23N3O4S3
Molecular Weight477.63 g/mol
Exact Mass477.09
IUPAC Name3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(C)C3=O)oc2N2CCC(C)CC2)cc1
InChIInChI=1S/C21H23N3O4S3/c1-13-4-6-15(7-5-13)31(26,27)18-20(24-10-8-14(2)9-11-24)28-17(22-18)12-16-19(25)23(3)21(29)30-16/h4-7,12,14H,8-11H2,1-3H3
InChIKeyJXEOCOSWMFISQE-UHFFFAOYSA-N
XLogP3.88
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3809773
3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3784167
5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5216356
3-ethyl-5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3753813
5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3783698
3-(3-methylbutyl)-5-[[4-(4-methylphenyl)sulfonyl-5-piperidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3514870
5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3539664
3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-pyrrolidin-1-yl-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3731760
4-(4-methoxyphenyl)sulfonyl-2-(4-methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18890227
2-(2-fluorophenyl)-4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazole
CID 18826769
5-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3720865
5-[[4-(3,4-dimethylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3759559

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3611069) is 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(S(=O)(=O)c2nc(C=C3SC(=S)N(C)C3=O)oc2N2CCC(C)CC2)cc1.
What is the InChIKey of 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JXEOCOSWMFISQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S3/c1-13-4-6-15(7-5-13)31(26,27)18-20(24-10-8-14(2)9-11-24)28-17(22-18)12-16-19(25)23(3)21(29)30-16/h4-7,12,14H,8-11H2,1-3H3.
What are the key properties of 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.63 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3611069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).