3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C21H31ClN2O3S — CID 56850927

IUPAC3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1CSC(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C21H30N2O3S.ClH/c24-20-16-27-21(25)23(20)14-8-4-2-1-3-7-13-22-15-18-12-11-17-9-5-6-10-19(17)26-18;/h5-6,9-10,18,22H,1-4,7-8,11-16H2;1H
InChIKeyDDVVFHDKVIBSFT-UHFFFAOYSA-N
MW427.01 g/mol
LogP4.43
Rot. Bonds11

About 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride

3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 56850927) has the molecular formula C21H31ClN2O3S and a molecular weight of 427.01 g/mol. Its IUPAC name is 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID56850927
Molecular FormulaC21H31ClN2O3S
Molecular Weight427.01 g/mol
Exact Mass426.17
IUPAC Name3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1CSC(=O)N1CCCCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C21H30N2O3S.ClH/c24-20-16-27-21(25)23(20)14-8-4-2-1-3-7-13-22-15-18-12-11-17-9-5-6-10-19(17)26-18;/h5-6,9-10,18,22H,1-4,7-8,11-16H2;1H
InChIKeyDDVVFHDKVIBSFT-UHFFFAOYSA-N
XLogP4.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 56850927) is 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.O=C1CSC(=O)N1CCCCCCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The InChIKey is DDVVFHDKVIBSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S.ClH/c24-20-16-27-21(25)23(20)14-8-4-2-1-3-7-13-22-15-18-12-11-17-9-5-6-10-19(17)26-18;/h5-6,9-10,18,22H,1-4,7-8,11-16H2;1H.
What are the key properties of 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 427.01 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3,4-dihydro-2H-chromen-2-ylmethylamino)octyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 56850927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).