5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione

C20H17F2NO3S — CID 18786075

IUPAC5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(C(F)(F)c2ccc3c(c2)CCC(Cc2ccccc2)O3)S1
InChIInChI=1S/C20H17F2NO3S/c21-20(22,17-18(24)23-19(25)27-17)14-7-9-16-13(11-14)6-8-15(26-16)10-12-4-2-1-3-5-12/h1-5,7,9,11,15,17H,6,8,10H2,(H,23,24,25)
InChIKeyOHTARQYSXQUACM-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.07
Rot. Bonds4

About 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione

5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18786075) has the molecular formula C20H17F2NO3S and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione
PubChem CID18786075
Molecular FormulaC20H17F2NO3S
Molecular Weight389.42 g/mol
Exact Mass389.09
IUPAC Name5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(C(F)(F)c2ccc3c(c2)CCC(Cc2ccccc2)O3)S1
InChIInChI=1S/C20H17F2NO3S/c21-20(22,17-18(24)23-19(25)27-17)14-7-9-16-13(11-14)6-8-15(26-16)10-12-4-2-1-3-5-12/h1-5,7,9,11,15,17H,6,8,10H2,(H,23,24,25)
InChIKeyOHTARQYSXQUACM-UHFFFAOYSA-N
XLogP4.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.07
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-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione (CID 18786075) is 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(C(F)(F)c2ccc3c(c2)CCC(Cc2ccccc2)O3)S1.
What is the InChIKey of 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is OHTARQYSXQUACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3S/c21-20(22,17-18(24)23-19(25)27-17)14-7-9-16-13(11-14)6-8-15(26-16)10-12-4-2-1-3-5-12/h1-5,7,9,11,15,17H,6,8,10H2,(H,23,24,25).
What are the key properties of 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione?
5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 389.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzyl-3,4-dihydro-2H-chromen-6-yl)-difluoromethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18786075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).