3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione

C17H22N2O3S — CID 56850665

IUPAC3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C17H22N2O3S/c20-16-12-23-17(21)19(16)10-4-3-9-18-11-14-8-7-13-5-1-2-6-15(13)22-14/h1-2,5-6,14,18H,3-4,7-12H2
InChIKeyFOBFCDNPKDAAQV-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.45
Rot. Bonds7

About 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione

3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione (PubChem CID 56850665) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione
PubChem CID56850665
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C17H22N2O3S/c20-16-12-23-17(21)19(16)10-4-3-9-18-11-14-8-7-13-5-1-2-6-15(13)22-14/h1-2,5-6,14,18H,3-4,7-12H2
InChIKeyFOBFCDNPKDAAQV-UHFFFAOYSA-N
XLogP2.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one
CID 89294443
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
N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine
CID 18694196
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
2-[(E)-4-(3,4-dihydro-2H-chromen-2-ylmethylamino)but-2-enyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 11566574
8-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
CID 45073438

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione (CID 56850665) is 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is FOBFCDNPKDAAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16-12-23-17(21)19(16)10-4-3-9-18-11-14-8-7-13-5-1-2-6-15(13)22-14/h1-2,5-6,14,18H,3-4,7-12H2.
What are the key properties of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione?
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 334.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 56850665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).