2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole

C18H12ClN3OS — CID 33363185

IUPAC2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole
SMILESClc1cccc(-c2nc(CSc3nncc4ccccc34)co2)c1
InChIInChI=1S/C18H12ClN3OS/c19-14-6-3-5-12(8-14)17-21-15(10-23-17)11-24-18-16-7-2-1-4-13(16)9-20-22-18/h1-10H,11H2
InChIKeyMXEPJFPORFVAQM-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.23
Rot. Bonds4

About 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole

2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole (PubChem CID 33363185) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole
PubChem CID33363185
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC Name2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole
SMILESClc1cccc(-c2nc(CSc3nncc4ccccc34)co2)c1
InChIInChI=1S/C18H12ClN3OS/c19-14-6-3-5-12(8-14)17-21-15(10-23-17)11-24-18-16-7-2-1-4-13(16)9-20-22-18/h1-10H,11H2
InChIKeyMXEPJFPORFVAQM-UHFFFAOYSA-N
XLogP5.23
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole?
The IUPAC name of 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole (CID 33363185) is 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole?
The canonical SMILES for 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole is Clc1cccc(-c2nc(CSc3nncc4ccccc34)co2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole?
The InChIKey is MXEPJFPORFVAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c19-14-6-3-5-12(8-14)17-21-15(10-23-17)11-24-18-16-7-2-1-4-13(16)9-20-22-18/h1-10H,11H2.
What are the key properties of 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole?
2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole has a molecular weight of 353.83 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(phthalazin-1-ylsulfanylmethyl)-1,3-oxazole is sourced from PubChem (CID 33363185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).