[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate

C18H14FNO5S2 — CID 7267903

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)COc3ccccc3F)co2)n1
InChIInChI=1S/C18H14FNO5S2/c1-11-9-26-18(20-11)27-10-12-6-14(21)16(7-23-12)25-17(22)8-24-15-5-3-2-4-13(15)19/h2-7,9H,8,10H2,1H3
InChIKeyMQVMEBSJJLLRLT-UHFFFAOYSA-N
MW407.44 g/mol
LogP3.82
Rot. Bonds7

About [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate (PubChem CID 7267903) has the molecular formula C18H14FNO5S2 and a molecular weight of 407.44 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate
PubChem CID7267903
Molecular FormulaC18H14FNO5S2
Molecular Weight407.44 g/mol
Exact Mass407.03
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)COc3ccccc3F)co2)n1
InChIInChI=1S/C18H14FNO5S2/c1-11-9-26-18(20-11)27-10-12-6-14(21)16(7-23-12)25-17(22)8-24-15-5-3-2-4-13(15)19/h2-7,9H,8,10H2,1H3
InChIKeyMQVMEBSJJLLRLT-UHFFFAOYSA-N
XLogP3.82
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate (CID 7267903) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate is Cc1csc(SCc2cc(=O)c(OC(=O)COc3ccccc3F)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate?
The InChIKey is MQVMEBSJJLLRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO5S2/c1-11-9-26-18(20-11)27-10-12-6-14(21)16(7-23-12)25-17(22)8-24-15-5-3-2-4-13(15)19/h2-7,9H,8,10H2,1H3.
What are the key properties of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate has a molecular weight of 407.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 7267903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).