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

C21H18FNO5S — CID 71292842

IUPACmethyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(OC)c2F)O3)s1
InChIInChI=1S/C21H18FNO5S/c1-25-17-5-3-4-14(19(17)22)16-8-6-12-10-13(7-9-15(12)28-16)27-21-23-11-18(29-21)20(24)26-2/h3-5,7,9-11,16H,6,8H2,1-2H3
InChIKeyDWNCUYBHCMJBMO-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.94
Rot. Bonds5

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

methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate (PubChem CID 71292842) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
PubChem CID71292842
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Namemethyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(OC)c2F)O3)s1
InChIInChI=1S/C21H18FNO5S/c1-25-17-5-3-4-14(19(17)22)16-8-6-12-10-13(7-9-15(12)28-16)27-21-23-11-18(29-21)20(24)26-2/h3-5,7,9-11,16H,6,8H2,1-2H3
InChIKeyDWNCUYBHCMJBMO-UHFFFAOYSA-N
XLogP4.94
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate (CID 71292842) is methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(OC)c2F)O3)s1.
What is the InChIKey of methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The InChIKey is DWNCUYBHCMJBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-25-17-5-3-4-14(19(17)22)16-8-6-12-10-13(7-9-15(12)28-16)27-21-23-11-18(29-21)20(24)26-2/h3-5,7,9-11,16H,6,8H2,1-2H3.
What are the key properties of methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-fluoro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71292842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).