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

C21H23N3O5S3 — CID 3783698

IUPAC5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)SC1=S
InChIInChI=1S/C21H23N3O5S3/c1-3-8-24-19(25)16(31-21(24)30)13-17-22-18(20(29-17)23-9-11-28-12-10-23)32(26,27)15-6-4-14(2)5-7-15/h4-7,13H,3,8-12H2,1-2H3
InChIKeyXFQFXIOGQNOKSU-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.26
Rot. Bonds6

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

5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3783698) has the molecular formula C21H23N3O5S3 and a molecular weight of 493.63 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3783698
Molecular FormulaC21H23N3O5S3
Molecular Weight493.63 g/mol
Exact Mass493.08
IUPAC Name5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)SC1=S
InChIInChI=1S/C21H23N3O5S3/c1-3-8-24-19(25)16(31-21(24)30)13-17-22-18(20(29-17)23-9-11-28-12-10-23)32(26,27)15-6-4-14(2)5-7-15/h4-7,13H,3,8-12H2,1-2H3
InChIKeyXFQFXIOGQNOKSU-UHFFFAOYSA-N
XLogP3.26
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-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
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
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-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
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
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-[[5-(dimethylamino)-4-(4-methylphenyl)sulfonyl-1,3-oxazol-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3720865
2-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
CID 2024841
3-ethyl-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1419358

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 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) is 5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)o2)SC1=S.
What is the InChIKey of 5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XFQFXIOGQNOKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S3/c1-3-8-24-19(25)16(31-21(24)30)13-17-22-18(20(29-17)23-9-11-28-12-10-23)32(26,27)15-6-4-14(2)5-7-15/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 493.63 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)sulfonyl-5-morpholin-4-yl-1,3-oxazol-2-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3783698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).