methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate

C19H15ClN2O3S — CID 67781627

IUPACmethyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1Oc1nc(-c2ccccc2Cl)ns1
InChIInChI=1S/C19H15ClN2O3S/c1-3-12(18(23)24-2)13-8-5-7-11-16(13)25-19-21-17(22-26-19)14-9-4-6-10-15(14)20/h3-11H,1-2H3
InChIKeyDMVXQFNSBYTULM-UHFFFAOYSA-N
MW386.86 g/mol
LogP5.23
Rot. Bonds5

About methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate

methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate (PubChem CID 67781627) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate
PubChem CID67781627
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Namemethyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate
SMILESCC=C(C(=O)OC)c1ccccc1Oc1nc(-c2ccccc2Cl)ns1
InChIInChI=1S/C19H15ClN2O3S/c1-3-12(18(23)24-2)13-8-5-7-11-16(13)25-19-21-17(22-26-19)14-9-4-6-10-15(14)20/h3-11H,1-2H3
InChIKeyDMVXQFNSBYTULM-UHFFFAOYSA-N
XLogP5.23
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.86
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate?
The IUPAC name of methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate (CID 67781627) is methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate.
What is the SMILES notation for methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate?
The canonical SMILES for methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate is CC=C(C(=O)OC)c1ccccc1Oc1nc(-c2ccccc2Cl)ns1.
What is the InChIKey of methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate?
The InChIKey is DMVXQFNSBYTULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-3-12(18(23)24-2)13-8-5-7-11-16(13)25-19-21-17(22-26-19)14-9-4-6-10-15(14)20/h3-11H,1-2H3.
What are the key properties of methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate?
methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate has a molecular weight of 386.86 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]oxy]phenyl]but-2-enoate is sourced from PubChem (CID 67781627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).