5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

C21H19NO2S2 — CID 68895772

IUPAC5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=Cc2ccc(OCc3ccc4c(c3)CCC4)cc2)S1
InChIInChI=1S/C21H19NO2S2/c1-25-21-22-20(23)19(26-21)12-14-6-9-18(10-7-14)24-13-15-5-8-16-3-2-4-17(16)11-15/h5-12H,2-4,13H2,1H3
InChIKeyKVIFKUKEDYGCPU-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.09
Rot. Bonds4

About 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one

5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (PubChem CID 68895772) has the molecular formula C21H19NO2S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
PubChem CID68895772
Molecular FormulaC21H19NO2S2
Molecular Weight381.52 g/mol
Exact Mass381.09
IUPAC Name5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
SMILESCSC1=NC(=O)C(=Cc2ccc(OCc3ccc4c(c3)CCC4)cc2)S1
InChIInChI=1S/C21H19NO2S2/c1-25-21-22-20(23)19(26-21)12-14-6-9-18(10-7-14)24-13-15-5-8-16-3-2-4-17(16)11-15/h5-12H,2-4,13H2,1H3
InChIKeyKVIFKUKEDYGCPU-UHFFFAOYSA-N
XLogP5.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one (CID 68895772) is 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is CSC1=NC(=O)C(=Cc2ccc(OCc3ccc4c(c3)CCC4)cc2)S1.
What is the InChIKey of 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
The InChIKey is KVIFKUKEDYGCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2S2/c1-25-21-22-20(23)19(26-21)12-14-6-9-18(10-7-14)24-13-15-5-8-16-3-2-4-17(16)11-15/h5-12H,2-4,13H2,1H3.
What are the key properties of 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one?
5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one has a molecular weight of 381.52 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,3-dihydro-1H-inden-5-ylmethoxy)phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 68895772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).