(5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione

C19H13ClF3NO4S — CID 164675885

About (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione

(5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 164675885) has the molecular formula C19H13ClF3NO4S and a molecular weight of 443.83 g/mol. Its IUPAC name is (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 164675885
• Molecular Formula: C19H13ClF3NO4S
• Molecular Weight: 443.83 g/mol
• Exact Mass: 443.02
• IUPAC Name: (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)[C@H]([C@@H]2CCOc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
• InChI: InChI=1S/C19H13ClF3NO4S/c20-13-7-9(19(21,22)23)1-4-14(13)28-10-2-3-11-12(5-6-27-15(11)8-10)16-17(25)24-18(26)29-16/h1-4,7-8,12,16H,5-6H2,(H,24,25,26)/t12-,16+/m1/s1
• InChIKey: BNLPZWKDLMCCAZ-WBMJQRKESA-N
• XLogP: 5.37
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.83
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (CID 164675885) is (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)[C@H]([C@@H]2CCOc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1.

What is the InChIKey of (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is BNLPZWKDLMCCAZ-WBMJQRKESA-N. The full InChI is InChI=1S/C19H13ClF3NO4S/c20-13-7-9(19(21,22)23)1-4-14(13)28-10-2-3-11-12(5-6-27-15(11)8-10)16-17(25)24-18(26)29-16/h1-4,7-8,12,16H,5-6H2,(H,24,25,26)/t12-,16+/m1/s1.

What are the key properties of (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?

(5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 443.83 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(4R)-7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 164675885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).