2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid

C20H16FNO4S — CID 71292952

IUPAC2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(F)cc1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1
InChIInChI=1S/C20H16FNO4S/c1-11-2-4-13(21)9-15(11)17-6-3-12-8-14(5-7-16(12)26-17)25-20-22-10-18(27-20)19(23)24/h2,4-5,7-10,17H,3,6H2,1H3,(H,23,24)
InChIKeyXACPKXYOISBVLQ-UHFFFAOYSA-N
MW385.42 g/mol
LogP5.15
Rot. Bonds4

About 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid

2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (PubChem CID 71292952) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
PubChem CID71292952
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Name2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESCc1ccc(F)cc1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1
InChIInChI=1S/C20H16FNO4S/c1-11-2-4-13(21)9-15(11)17-6-3-12-8-14(5-7-16(12)26-17)25-20-22-10-18(27-20)19(23)24/h2,4-5,7-10,17H,3,6H2,1H3,(H,23,24)
InChIKeyXACPKXYOISBVLQ-UHFFFAOYSA-N
XLogP5.15
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (CID 71292952) is 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is Cc1ccc(F)cc1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1.
What is the InChIKey of 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XACPKXYOISBVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c1-11-2-4-13(21)9-15(11)17-6-3-12-8-14(5-7-16(12)26-17)25-20-22-10-18(27-20)19(23)24/h2,4-5,7-10,17H,3,6H2,1H3,(H,23,24).
What are the key properties of 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71292952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).