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

C22H17ClF2N2O4S — CID 11583798

IUPAC5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccc(C(=O)N5CC(F)(F)C5)cc4Cl)ccc32)S1
InChIInChI=1S/C22H17ClF2N2O4S/c23-16-8-12(20(29)27-9-22(24,25)10-27)2-6-17(16)31-13-3-5-14-11(7-13)1-4-15(14)18-19(28)26-21(30)32-18/h2-3,5-8,15,18H,1,4,9-10H2,(H,26,28,30)/t15-,18?/m1/s1
InChIKeyVVQADHKYRORBJN-NNJIEVJOSA-N
MW478.90 g/mol
LogP4.60
Rot. Bonds4

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

5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 11583798) has the molecular formula C22H17ClF2N2O4S and a molecular weight of 478.90 g/mol. Its IUPAC name is 5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
PubChem CID11583798
Molecular FormulaC22H17ClF2N2O4S
Molecular Weight478.90 g/mol
Exact Mass478.06
IUPAC Name5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccc(C(=O)N5CC(F)(F)C5)cc4Cl)ccc32)S1
InChIInChI=1S/C22H17ClF2N2O4S/c23-16-8-12(20(29)27-9-22(24,25)10-27)2-6-17(16)31-13-3-5-14-11(7-13)1-4-15(14)18-19(28)26-21(30)32-18/h2-3,5-8,15,18H,1,4,9-10H2,(H,26,28,30)/t15-,18?/m1/s1
InChIKeyVVQADHKYRORBJN-NNJIEVJOSA-N
XLogP4.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.90
LogP ≤ 54.60
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-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione (CID 11583798) is 5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)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-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C([C@@H]2CCc3cc(Oc4ccc(C(=O)N5CC(F)(F)C5)cc4Cl)ccc32)S1.
What is the InChIKey of 5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VVQADHKYRORBJN-NNJIEVJOSA-N. The full InChI is InChI=1S/C22H17ClF2N2O4S/c23-16-8-12(20(29)27-9-22(24,25)10-27)2-6-17(16)31-13-3-5-14-11(7-13)1-4-15(14)18-19(28)26-21(30)32-18/h2-3,5-8,15,18H,1,4,9-10H2,(H,26,28,30)/t15-,18?/m1/s1.
What are the key properties of 5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione?
5-[(1R)-5-[2-chloro-4-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 478.90 g/mol, XLogP of 4.60, 4 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-(3,3-difluoroazetidine-1-carbonyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 11583798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).