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

C20H16FNO5S — CID 71293077

IUPAC2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESCOc1c(F)cccc1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1
InChIInChI=1S/C20H16FNO5S/c1-25-18-13(3-2-4-14(18)21)16-7-5-11-9-12(6-8-15(11)27-16)26-20-22-10-17(28-20)19(23)24/h2-4,6,8-10,16H,5,7H2,1H3,(H,23,24)
InChIKeyDIGJRRASJXGQJF-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.85
Rot. Bonds5

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

2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (PubChem CID 71293077) has the molecular formula C20H16FNO5S and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
PubChem CID71293077
Molecular FormulaC20H16FNO5S
Molecular Weight401.42 g/mol
Exact Mass401.07
IUPAC Name2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESCOc1c(F)cccc1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1
InChIInChI=1S/C20H16FNO5S/c1-25-18-13(3-2-4-14(18)21)16-7-5-11-9-12(6-8-15(11)27-16)26-20-22-10-17(28-20)19(23)24/h2-4,6,8-10,16H,5,7H2,1H3,(H,23,24)
InChIKeyDIGJRRASJXGQJF-UHFFFAOYSA-N
XLogP4.85
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (CID 71293077) is 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is COc1c(F)cccc1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1.
What is the InChIKey of 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DIGJRRASJXGQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S/c1-25-18-13(3-2-4-14(18)21)16-7-5-11-9-12(6-8-15(11)27-16)26-20-22-10-17(28-20)19(23)24/h2-4,6,8-10,16H,5,7H2,1H3,(H,23,24).
What are the key properties of 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71293077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).