2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid

C20H14F3NO6S — CID 11576073

IUPAC2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid
SMILESO=C1NC(=O)C([C@@H]2CCOc3cc(Oc4ccc(C(F)(F)F)cc4C(=O)O)ccc32)S1
InChIInChI=1S/C20H14F3NO6S/c21-20(22,23)9-1-4-14(13(7-9)18(26)27)30-10-2-3-11-12(5-6-29-15(11)8-10)16-17(25)24-19(28)31-16/h1-4,7-8,12,16H,5-6H2,(H,26,27)(H,24,25,28)/t12-,16?/m1/s1
InChIKeyPXHCRIZBIJFWBR-ZGTOLYCTSA-N
MW453.39 g/mol
LogP4.41
Rot. Bonds4

About 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid

2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid (PubChem CID 11576073) has the molecular formula C20H14F3NO6S and a molecular weight of 453.39 g/mol. Its IUPAC name is 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid
PubChem CID11576073
Molecular FormulaC20H14F3NO6S
Molecular Weight453.39 g/mol
Exact Mass453.05
IUPAC Name2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid
SMILESO=C1NC(=O)C([C@@H]2CCOc3cc(Oc4ccc(C(F)(F)F)cc4C(=O)O)ccc32)S1
InChIInChI=1S/C20H14F3NO6S/c21-20(22,23)9-1-4-14(13(7-9)18(26)27)30-10-2-3-11-12(5-6-29-15(11)8-10)16-17(25)24-19(28)31-16/h1-4,7-8,12,16H,5-6H2,(H,26,27)(H,24,25,28)/t12-,16?/m1/s1
InChIKeyPXHCRIZBIJFWBR-ZGTOLYCTSA-N
XLogP4.41
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid (CID 11576073) is 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid is O=C1NC(=O)C([C@@H]2CCOc3cc(Oc4ccc(C(F)(F)F)cc4C(=O)O)ccc32)S1.
What is the InChIKey of 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid?
The InChIKey is PXHCRIZBIJFWBR-ZGTOLYCTSA-N. The full InChI is InChI=1S/C20H14F3NO6S/c21-20(22,23)9-1-4-14(13(7-9)18(26)27)30-10-2-3-11-12(5-6-29-15(11)8-10)16-17(25)24-19(28)31-16/h1-4,7-8,12,16H,5-6H2,(H,26,27)(H,24,25,28)/t12-,16?/m1/s1.
What are the key properties of 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid?
2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid has a molecular weight of 453.39 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 11576073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).