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

C21H18FNO4S — CID 71292829

IUPACmethyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cc(F)ccc2C)O3)s1
InChIInChI=1S/C21H18FNO4S/c1-12-3-5-14(22)10-16(12)18-7-4-13-9-15(6-8-17(13)27-18)26-21-23-11-19(28-21)20(24)25-2/h3,5-6,8-11,18H,4,7H2,1-2H3
InChIKeyACSAABWCCXEWFQ-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.24
Rot. Bonds4

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

methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate (PubChem CID 71292829) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
PubChem CID71292829
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Namemethyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cc(F)ccc2C)O3)s1
InChIInChI=1S/C21H18FNO4S/c1-12-3-5-14(22)10-16(12)18-7-4-13-9-15(6-8-17(13)27-18)26-21-23-11-19(28-21)20(24)25-2/h3,5-6,8-11,18H,4,7H2,1-2H3
InChIKeyACSAABWCCXEWFQ-UHFFFAOYSA-N
XLogP5.24
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate (CID 71292829) is methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cc(F)ccc2C)O3)s1.
What is the InChIKey of methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The InChIKey is ACSAABWCCXEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-12-3-5-14(22)10-16(12)18-7-4-13-9-15(6-8-17(13)27-18)26-21-23-11-19(28-21)20(24)25-2/h3,5-6,8-11,18H,4,7H2,1-2H3.
What are the key properties of methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-fluoro-2-methylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71292829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).