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

C41H35FN2O9S2 — CID 89444307

IUPAC2-[[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
SMILESCOc1cccc(C2CCc3cc(Oc4ncc(C(=O)O)s4)ccc3O2)c1F.Cc1cc2c(cc1Oc1ncc(C(=O)O)s1)CCC(c1ccccc1C)O2
InChIInChI=1S/C21H19NO4S.C20H16FNO5S/c1-12-5-3-4-6-15(12)16-8-7-14-10-17(13(2)9-18(14)25-16)26-21-22-11-19(27-21)20(23)24;1-25-16-4-2-3-13(18(16)21)15-7-5-11-9-12(6-8-14(11)27-15)26-20-22-10-17(28-20)19(23)24/h3-6,9-11,16H,7-8H2,1-2H3,(H,23,24);2-4,6,8-10,15H,5,7H2,1H3,(H,23,24)
InChIKeyAOMLRRFWWPNPTP-UHFFFAOYSA-N
MW782.87 g/mol
LogP10.16
Rot. Bonds9

About 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

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 (PubChem CID 89444307) has the molecular formula C41H35FN2O9S2 and a molecular weight of 782.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID89444307
Molecular FormulaC41H35FN2O9S2
Molecular Weight782.87 g/mol
Exact Mass782.18
IUPAC Name2-[[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
SMILESCOc1cccc(C2CCc3cc(Oc4ncc(C(=O)O)s4)ccc3O2)c1F.Cc1cc2c(cc1Oc1ncc(C(=O)O)s1)CCC(c1ccccc1C)O2
InChIInChI=1S/C21H19NO4S.C20H16FNO5S/c1-12-5-3-4-6-15(12)16-8-7-14-10-17(13(2)9-18(14)25-16)26-21-22-11-19(27-21)20(23)24;1-25-16-4-2-3-13(18(16)21)15-7-5-11-9-12(6-8-14(11)27-15)26-20-22-10-17(28-20)19(23)24/h3-6,9-11,16H,7-8H2,1-2H3,(H,23,24);2-4,6,8-10,15H,5,7H2,1H3,(H,23,24)
InChIKeyAOMLRRFWWPNPTP-UHFFFAOYSA-N
XLogP10.16
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C2CCc3cc(Oc4ncc(C(=O)O)s4)ccc3O2)c1F.Cc1cc2c(cc1Oc1ncc(C(=O)O)s1)CCC(c1ccccc1C)O2.
What is the InChIKey of 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?
The InChIKey is AOMLRRFWWPNPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S.C20H16FNO5S/c1-12-5-3-4-6-15(12)16-8-7-14-10-17(13(2)9-18(14)25-16)26-21-22-11-19(27-21)20(23)24;1-25-16-4-2-3-13(18(16)21)15-7-5-11-9-12(6-8-14(11)27-15)26-20-22-10-17(28-20)19(23)24/h3-6,9-11,16H,7-8H2,1-2H3,(H,23,24);2-4,6,8-10,15H,5,7H2,1H3,(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 782.87 g/mol, XLogP of 10.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89444307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).