5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione

C17H21NO3S — CID 14891559

IUPAC5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCC1(CC)CCc2cc(CC3SC(=O)NC3=O)ccc2O1
InChIInChI=1S/C17H21NO3S/c1-3-17(4-2)8-7-12-9-11(5-6-13(12)21-17)10-14-15(19)18-16(20)22-14/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,19,20)
InChIKeyQWHAPXNEUDIDRI-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.46
Rot. Bonds4

About 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione

5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14891559) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14891559
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCCC1(CC)CCc2cc(CC3SC(=O)NC3=O)ccc2O1
InChIInChI=1S/C17H21NO3S/c1-3-17(4-2)8-7-12-9-11(5-6-13(12)21-17)10-14-15(19)18-16(20)22-14/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,19,20)
InChIKeyQWHAPXNEUDIDRI-UHFFFAOYSA-N
XLogP3.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 14891559) is 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione is CCC1(CC)CCc2cc(CC3SC(=O)NC3=O)ccc2O1.
What is the InChIKey of 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QWHAPXNEUDIDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-3-17(4-2)8-7-12-9-11(5-6-13(12)21-17)10-14-15(19)18-16(20)22-14/h5-6,9,14H,3-4,7-8,10H2,1-2H3,(H,18,19,20).
What are the key properties of 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione?
5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 319.43 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-diethyl-3,4-dihydrochromen-6-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14891559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).