5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one

C17H21N3O2S — CID 136654541

IUPAC5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one
SMILESCN(C)CCC/N=C1/NC(=O)C(=Cc2ccc3c(c2)CCO3)S1
InChIInChI=1S/C17H21N3O2S/c1-20(2)8-3-7-18-17-19-16(21)15(23-17)11-12-4-5-14-13(10-12)6-9-22-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,19,21)
InChIKeyIXIZMBMCSXPLMU-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.13
Rot. Bonds5

About 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one

5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one (PubChem CID 136654541) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one
PubChem CID136654541
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one
SMILESCN(C)CCC/N=C1/NC(=O)C(=Cc2ccc3c(c2)CCO3)S1
InChIInChI=1S/C17H21N3O2S/c1-20(2)8-3-7-18-17-19-16(21)15(23-17)11-12-4-5-14-13(10-12)6-9-22-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,19,21)
InChIKeyIXIZMBMCSXPLMU-UHFFFAOYSA-N
XLogP2.13
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-benzylimino-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidin-4-one
CID 137216334
(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 11557830
4-[[[(5E)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]methyl]benzenesulfonamide
CID 137216324
N-[(E)-[(5Z)-5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzamide
CID 135873603
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137081113
(5E)-2-[2-(1,3-benzodioxol-5-yl)ethylimino]-5-[(2-methyl-1,3-benzoxazol-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 135514439
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-ethylimino-1,3-thiazolidin-4-one
CID 137166283
(5E)-2-(3-chloro-2-methylphenyl)imino-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-thiazolidin-4-one
CID 137022142
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(3-imidazol-1-ylpropylimino)-1,3-thiazolidin-4-one
CID 135421114
(5E)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137145826

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one (CID 136654541) is 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one is CN(C)CCC/N=C1/NC(=O)C(=Cc2ccc3c(c2)CCO3)S1.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one?
The InChIKey is IXIZMBMCSXPLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-20(2)8-3-7-18-17-19-16(21)15(23-17)11-12-4-5-14-13(10-12)6-9-22-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,18,19,21).
What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one?
5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-2-[3-(dimethylamino)propylimino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136654541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).