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

C18H14ClNO5S2 — CID 16832577

IUPAC[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)COc3ccc(Cl)cc3)co2)n1
InChIInChI=1S/C18H14ClNO5S2/c1-11-9-26-18(20-11)27-10-14-6-15(21)16(7-23-14)25-17(22)8-24-13-4-2-12(19)3-5-13/h2-7,9H,8,10H2,1H3
InChIKeyGGVPEPPYJZCLTI-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.33
Rot. Bonds7

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

[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate (PubChem CID 16832577) has the molecular formula C18H14ClNO5S2 and a molecular weight of 423.90 g/mol. Its IUPAC name is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate
PubChem CID16832577
Molecular FormulaC18H14ClNO5S2
Molecular Weight423.90 g/mol
Exact Mass423.00
IUPAC Name[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate
SMILESCc1csc(SCc2cc(=O)c(OC(=O)COc3ccc(Cl)cc3)co2)n1
InChIInChI=1S/C18H14ClNO5S2/c1-11-9-26-18(20-11)27-10-14-6-15(21)16(7-23-14)25-17(22)8-24-13-4-2-12(19)3-5-13/h2-7,9H,8,10H2,1H3
InChIKeyGGVPEPPYJZCLTI-UHFFFAOYSA-N
XLogP4.33
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.33
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-(4-chlorophenoxy)acetate?
The IUPAC name of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate (CID 16832577) is [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate?
The canonical SMILES for [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate is Cc1csc(SCc2cc(=O)c(OC(=O)COc3ccc(Cl)cc3)co2)n1.
What is the InChIKey of [6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate?
The InChIKey is GGVPEPPYJZCLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO5S2/c1-11-9-26-18(20-11)27-10-14-6-15(21)16(7-23-14)25-17(22)8-24-13-4-2-12(19)3-5-13/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-(4-chlorophenoxy)acetate?
[6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 2-(4-chlorophenoxy)acetate has a molecular weight of 423.90 g/mol, XLogP of 4.33, 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-(4-chlorophenoxy)acetate is sourced from PubChem (CID 16832577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).