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

C17H23ClN2O3S — CID 56850664

IUPAC3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C17H22N2O3S.ClH/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;1H
InChIKeyGREKBCSYJOUNLX-UHFFFAOYSA-N
MW370.90 g/mol
LogP2.87
Rot. Bonds7

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

3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 56850664) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride
PubChem CID56850664
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC Name3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride
SMILESCl.O=C1CSC(=O)N1CCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C17H22N2O3S.ClH/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;1H
InChIKeyGREKBCSYJOUNLX-UHFFFAOYSA-N
XLogP2.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.87
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'}

Analyze 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydrochloride?
The IUPAC name of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 56850664) is 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.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;hydrochloride?
The InChIKey is GREKBCSYJOUNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S.ClH/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;1H.
What are the key properties of 3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride?
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 370.90 g/mol, XLogP of 2.87, 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;hydrochloride is sourced from PubChem (CID 56850664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).