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

C20H16FNO4S — CID 71293078

IUPACmethyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(F)c2)O3)s1
InChIInChI=1S/C20H16FNO4S/c1-24-19(23)18-11-22-20(27-18)25-15-6-8-17-13(10-15)5-7-16(26-17)12-3-2-4-14(21)9-12/h2-4,6,8-11,16H,5,7H2,1H3
InChIKeyCAFJWIAFSQQSTM-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.93
Rot. Bonds4

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

methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate (PubChem CID 71293078) has the molecular formula C20H16FNO4S and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
PubChem CID71293078
Molecular FormulaC20H16FNO4S
Molecular Weight385.42 g/mol
Exact Mass385.08
IUPAC Namemethyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(F)c2)O3)s1
InChIInChI=1S/C20H16FNO4S/c1-24-19(23)18-11-22-20(27-18)25-15-6-8-17-13(10-15)5-7-16(26-17)12-3-2-4-14(21)9-12/h2-4,6,8-11,16H,5,7H2,1H3
InChIKeyCAFJWIAFSQQSTM-UHFFFAOYSA-N
XLogP4.93
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate (CID 71293078) is methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Oc2ccc3c(c2)CCC(c2cccc(F)c2)O3)s1.
What is the InChIKey of methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
The InChIKey is CAFJWIAFSQQSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO4S/c1-24-19(23)18-11-22-20(27-18)25-15-6-8-17-13(10-15)5-7-16(26-17)12-3-2-4-14(21)9-12/h2-4,6,8-11,16H,5,7H2,1H3.
What are the key properties of methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate?
methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71293078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).