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

C19H13ClF3NO4S — CID 73031580

IUPAC5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(C2CCOc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=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)
InChIKeyBNLPZWKDLMCCAZ-UHFFFAOYSA-N
MW443.83 g/mol
LogP5.37
Rot. Bonds3

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

5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 73031580) has the molecular formula C19H13ClF3NO4S and a molecular weight of 443.83 g/mol. Its IUPAC name is 5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID73031580
Molecular FormulaC19H13ClF3NO4S
Molecular Weight443.83 g/mol
Exact Mass443.02
IUPAC Name5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(C2CCOc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1
InChIInChI=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)
InChIKeyBNLPZWKDLMCCAZ-UHFFFAOYSA-N
XLogP5.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.83
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione (CID 73031580) is 5-[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 5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(C2CCOc3cc(Oc4ccc(C(F)(F)F)cc4Cl)ccc32)S1.
What is the InChIKey of 5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is BNLPZWKDLMCCAZ-UHFFFAOYSA-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).
What are the key properties of 5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione?
5-[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 5-[7-[2-chloro-4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73031580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).