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

C20H14F3NO5S — CID 11704782

IUPAC2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C20H14F3NO5S/c21-20(22,23)11-1-4-15(10(7-11)9-25)29-12-2-3-13-14(5-6-28-16(13)8-12)17-18(26)24-19(27)30-17/h1-4,7-9,14,17H,5-6H2,(H,24,26,27)/t14-,17?/m1/s1
InChIKeyROQFPKUIZCSTME-XPCCGILXSA-N
MW437.40 g/mol
LogP4.53
Rot. Bonds4

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

2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzaldehyde (PubChem CID 11704782) has the molecular formula C20H14F3NO5S and a molecular weight of 437.40 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)benzaldehyde.

Molecular Properties

Compound Name2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzaldehyde
PubChem CID11704782
Molecular FormulaC20H14F3NO5S
Molecular Weight437.40 g/mol
Exact Mass437.05
IUPAC Name2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O
InChIInChI=1S/C20H14F3NO5S/c21-20(22,23)11-1-4-15(10(7-11)9-25)29-12-2-3-13-14(5-6-28-16(13)8-12)17-18(26)24-19(27)30-17/h1-4,7-9,14,17H,5-6H2,(H,24,26,27)/t14-,17?/m1/s1
InChIKeyROQFPKUIZCSTME-XPCCGILXSA-N
XLogP4.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)benzaldehyde?
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)benzaldehyde (CID 11704782) is 2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzaldehyde.
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)benzaldehyde?
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)benzaldehyde is O=Cc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)OCC[C@H]2C1SC(=O)NC1=O.
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)benzaldehyde?
The InChIKey is ROQFPKUIZCSTME-XPCCGILXSA-N. The full InChI is InChI=1S/C20H14F3NO5S/c21-20(22,23)11-1-4-15(10(7-11)9-25)29-12-2-3-13-14(5-6-28-16(13)8-12)17-18(26)24-19(27)30-17/h1-4,7-9,14,17H,5-6H2,(H,24,26,27)/t14-,17?/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)benzaldehyde?
2-[[(4R)-4-(2,4-dioxo-1,3-thiazolidin-5-yl)-3,4-dihydro-2H-chromen-7-yl]oxy]-5-(trifluoromethyl)benzaldehyde has a molecular weight of 437.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 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)benzaldehyde is sourced from PubChem (CID 11704782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).