3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one

C19H26N2O2S — CID 89294443

IUPAC3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one
SMILESC=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C19H26N2O2S/c1-15-14-24-19(22)21(15)12-6-2-5-11-20-13-17-10-9-16-7-3-4-8-18(16)23-17/h3-4,7-8,17,20H,1-2,5-6,9-14H2
InChIKeyKGOMXMGJVWKYLM-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.82
Rot. Bonds8

About 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one

3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one (PubChem CID 89294443) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one
PubChem CID89294443
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one
SMILESC=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C19H26N2O2S/c1-15-14-24-19(22)21(15)12-6-2-5-11-20-13-17-10-9-16-7-3-4-8-18(16)23-17/h3-4,7-8,17,20H,1-2,5-6,9-14H2
InChIKeyKGOMXMGJVWKYLM-UHFFFAOYSA-N
XLogP3.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione
CID 56850665
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one
CID 90973056
9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one
CID 143619575
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 91400956
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 57099977
bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride
CID 67711682
bis(N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-(1,4,5,6-tetrahydropyrimidin-2-yl)propane-1,3-diamine);hydrate;tetrahydrochloride
CID 131719475
N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine
CID 18694196
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)nonan-1-amine
CID 63492046
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-ynyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione;hydrochloride
CID 56850919
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pentanamide
CID 106237490
2-(3,4-dihydro-2H-chromen-2-yl)acetaldehyde
CID 54477156

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one?
The IUPAC name of 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one (CID 89294443) is 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one is C=C1CSC(=O)N1CCCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one?
The InChIKey is KGOMXMGJVWKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-15-14-24-19(22)21(15)12-6-2-5-11-20-13-17-10-9-16-7-3-4-8-18(16)23-17/h3-4,7-8,17,20H,1-2,5-6,9-14H2.
What are the key properties of 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one?
3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one has a molecular weight of 346.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 89294443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).