3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one

C18H22N2O2S — CID 5003539

IUPAC3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one
SMILESCc1cc(C2SCC(=O)N2Cc2ccc(N(C)C)cc2)oc1C
InChIInChI=1S/C18H22N2O2S/c1-12-9-16(22-13(12)2)18-20(17(21)11-23-18)10-14-5-7-15(8-6-14)19(3)4/h5-9,18H,10-11H2,1-4H3
InChIKeySSRDSRJBPFTTFD-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.74
Rot. Bonds4

About 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one

3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one (PubChem CID 5003539) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one
PubChem CID5003539
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one
SMILESCc1cc(C2SCC(=O)N2Cc2ccc(N(C)C)cc2)oc1C
InChIInChI=1S/C18H22N2O2S/c1-12-9-16(22-13(12)2)18-20(17(21)11-23-18)10-14-5-7-15(8-6-14)19(3)4/h5-9,18H,10-11H2,1-4H3
InChIKeySSRDSRJBPFTTFD-UHFFFAOYSA-N
XLogP3.74
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(dimethylamino)phenyl]methyl]-2-(2,4,6-trimethylphenyl)-1,3-thiazolidin-4-one
CID 3684457
2-(4,5-dimethylfuran-2-yl)-3-[(1-hydroxycyclohexyl)methyl]-1,3-thiazolidin-4-one
CID 3860679
2-(2,4-dimethoxyphenyl)-3-[[4-(dimethylamino)phenyl]methyl]-1,3-thiazolidin-4-one
CID 3594994
3-[[4-(dimethylamino)phenyl]methyl]-2-(3-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3836068
2-(4,5-dimethylfuran-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)-1,3-thiazolidin-4-one
CID 3284160
2-(5-methylfuran-2-yl)-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one
CID 3857419
3-[[4-(dimethylamino)phenyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3860254
2-[2-chloro-4-(dimethylamino)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 4521493
3-[(4-fluorophenyl)methyl]-2-(2-methylphenyl)-1,3-thiazolidin-4-one
CID 3387425
3-(cyclopropylmethyl)-2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one
CID 23740893
3-[2-(diethylamino)ethyl]-2-[4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one
CID 23822864
2-[2-chloro-4-(dimethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3671325

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one (CID 5003539) is 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one is Cc1cc(C2SCC(=O)N2Cc2ccc(N(C)C)cc2)oc1C.
What is the InChIKey of 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one?
The InChIKey is SSRDSRJBPFTTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-9-16(22-13(12)2)18-20(17(21)11-23-18)10-14-5-7-15(8-6-14)19(3)4/h5-9,18H,10-11H2,1-4H3.
What are the key properties of 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one?
3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one has a molecular weight of 330.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(dimethylamino)phenyl]methyl]-2-(4,5-dimethylfuran-2-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 5003539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).