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

C21H21ClN2O3S — CID 11596862

IUPAC5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)Cc1ccc(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C21H21ClN2O3S/c1-24(2)11-12-3-8-18(17(22)9-12)27-14-5-7-15-13(10-14)4-6-16(15)19-20(25)23-21(26)28-19/h3,5,7-10,16,19H,4,6,11H2,1-2H3,(H,23,25,26)/t16-,19?/m1/s1
InChIKeyMJBDFTXYDRXPEN-VTBWFHPJSA-N
MW416.93 g/mol
LogP4.58
Rot. Bonds5

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

5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11596862) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11596862
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)Cc1ccc(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)NC2=O)c(Cl)c1
InChIInChI=1S/C21H21ClN2O3S/c1-24(2)11-12-3-8-18(17(22)9-12)27-14-5-7-15-13(10-14)4-6-16(15)19-20(25)23-21(26)28-19/h3,5,7-10,16,19H,4,6,11H2,1-2H3,(H,23,25,26)/t16-,19?/m1/s1
InChIKeyMJBDFTXYDRXPEN-VTBWFHPJSA-N
XLogP4.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 11596862) is 5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is CN(C)Cc1ccc(Oc2ccc3c(c2)CC[C@H]3C2SC(=O)NC2=O)c(Cl)c1.
What is the InChIKey of 5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is MJBDFTXYDRXPEN-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-24(2)11-12-3-8-18(17(22)9-12)27-14-5-7-15-13(10-14)4-6-16(15)19-20(25)23-21(26)28-19/h3,5,7-10,16,19H,4,6,11H2,1-2H3,(H,23,25,26)/t16-,19?/m1/s1.
What are the key properties of 5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 416.93 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[2-chloro-4-[(dimethylamino)methyl]phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11596862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).