5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

C20H16ClF2NO3S — CID 58005275

IUPAC5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1ccc(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C20H16ClF2NO3S/c1-20(22,23)11-3-7-16(15(21)9-11)27-12-4-6-13-10(8-12)2-5-14(13)17-18(25)24-19(26)28-17/h3-4,6-9,14,17H,2,5H2,1H3,(H,24,25,26)/t14-,17?/m1/s1
InChIKeyHVQNAGXKOGZRCM-XPCCGILXSA-N
MW423.87 g/mol
LogP5.63
Rot. Bonds4

About 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione

5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 58005275) has the molecular formula C20H16ClF2NO3S and a molecular weight of 423.87 g/mol. Its IUPAC name is 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID58005275
Molecular FormulaC20H16ClF2NO3S
Molecular Weight423.87 g/mol
Exact Mass423.05
IUPAC Name5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1ccc(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C20H16ClF2NO3S/c1-20(22,23)11-3-7-16(15(21)9-11)27-12-4-6-13-10(8-12)2-5-14(13)17-18(25)24-19(26)28-17/h3-4,6-9,14,17H,2,5H2,1H3,(H,24,25,26)/t14-,17?/m1/s1
InChIKeyHVQNAGXKOGZRCM-XPCCGILXSA-N
XLogP5.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.63
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-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 58005275) is 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is CC(F)(F)c1ccc(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)NC2=O)c(Cl)c1.
What is the InChIKey of 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is HVQNAGXKOGZRCM-XPCCGILXSA-N. The full InChI is InChI=1S/C20H16ClF2NO3S/c1-20(22,23)11-3-7-16(15(21)9-11)27-12-4-6-13-10(8-12)2-5-14(13)17-18(25)24-19(26)28-17/h3-4,6-9,14,17H,2,5H2,1H3,(H,24,25,26)/t14-,17?/m1/s1.
What are the key properties of 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 423.87 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[2-chloro-4-(1,1-difluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58005275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).