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

C19H13F2NO4S — CID 71292985

IUPAC2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc3c(c2)CCC(c2cc(F)ccc2F)O3)s1
InChIInChI=1S/C19H13F2NO4S/c20-11-2-4-14(21)13(8-11)16-5-1-10-7-12(3-6-15(10)26-16)25-19-22-9-17(27-19)18(23)24/h2-4,6-9,16H,1,5H2,(H,23,24)
InChIKeyWIDKTWYOBKOECT-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.98
Rot. Bonds4

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

2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (PubChem CID 71292985) has the molecular formula C19H13F2NO4S and a molecular weight of 389.38 g/mol. Its IUPAC name is 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
PubChem CID71292985
Molecular FormulaC19H13F2NO4S
Molecular Weight389.38 g/mol
Exact Mass389.05
IUPAC Name2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Oc2ccc3c(c2)CCC(c2cc(F)ccc2F)O3)s1
InChIInChI=1S/C19H13F2NO4S/c20-11-2-4-14(21)13(8-11)16-5-1-10-7-12(3-6-15(10)26-16)25-19-22-9-17(27-19)18(23)24/h2-4,6-9,16H,1,5H2,(H,23,24)
InChIKeyWIDKTWYOBKOECT-UHFFFAOYSA-N
XLogP4.98
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
CID 71292856
2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid;2-[[7-methyl-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
CID 89444307
methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
CID 89427355
(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 71292751
N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
CID 91754875
N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
CID 91754857
(2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 71293099
methyl 3,3-dimethyl-2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]butanoate
CID 71292746
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
CID 154062093
5-chloro-2-[[2-(2-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]pyridine
CID 69017550
methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
CID 71293016
methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate
CID 71293067

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (CID 71292985) is 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Oc2ccc3c(c2)CCC(c2cc(F)ccc2F)O3)s1.
What is the InChIKey of 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WIDKTWYOBKOECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO4S/c20-11-2-4-14(21)13(8-11)16-5-1-10-7-12(3-6-15(10)26-16)25-19-22-9-17(27-19)18(23)24/h2-4,6-9,16H,1,5H2,(H,23,24).
What are the key properties of 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid has a molecular weight of 389.38 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71292985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).