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

C21H19NO4S — CID 71292856

IUPAC2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(C)c1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1
InChIInChI=1S/C21H19NO4S/c1-12-4-3-5-13(2)19(12)17-8-6-14-10-15(7-9-16(14)26-17)25-21-22-11-18(27-21)20(23)24/h3-5,7,9-11,17H,6,8H2,1-2H3,(H,23,24)
InChIKeyZKVFZVYFQSJGAU-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.32
Rot. Bonds4

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

2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (PubChem CID 71292856) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
PubChem CID71292856
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
SMILESCc1cccc(C)c1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1
InChIInChI=1S/C21H19NO4S/c1-12-4-3-5-13(2)19(12)17-8-6-14-10-15(7-9-16(14)26-17)25-21-22-11-18(27-21)20(23)24/h3-5,7,9-11,17H,6,8H2,1-2H3,(H,23,24)
InChIKeyZKVFZVYFQSJGAU-UHFFFAOYSA-N
XLogP5.32
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(S)-N-(2-hydroxyethyl)-2-((2-(o-tolyl)chroman-6-yl)oxy)thiazole-5-carboxamide
CID 71509622
methyl 1-(2-(((S)-2-phenylchroman-6-yl)oxy)thiazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71293049
3-[(2R)-6-[2-fluoro-3-methoxy-5-[(5-methyl-1,3-thiazol-2-yl)oxy]phenyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134146720
2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
CID 71292723
(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 71292751
methyl 2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]acetate
CID 71292781
2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methylamino]acetic acid
CID 71292782
methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]acetate
CID 71292783
2,4-dimethyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 71292785
(4-methylpiperazin-1-yl)-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazol-5-yl]methanone
CID 71292810
(4-methylpiperazin-1-yl)-[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methanone
CID 71292813
methyl 2-methyl-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
CID 71292832

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid (CID 71292856) is 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is Cc1cccc(C)c1C1CCc2cc(Oc3ncc(C(=O)O)s3)ccc2O1.
What is the InChIKey of 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZKVFZVYFQSJGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-12-4-3-5-13(2)19(12)17-8-6-14-10-15(7-9-16(14)26-17)25-21-22-11-18(27-21)20(23)24/h3-5,7,9-11,17H,6,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid?
2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 71292856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).