2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

C18H12ClN3OS — CID 40764009

IUPAC2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESClc1nc2ccccc2cc1CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H12ClN3OS/c19-16-14(10-13-8-4-5-9-15(13)20-16)11-24-18-22-21-17(23-18)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyRKAPAUHVCRTEFZ-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.23
Rot. Bonds4

About 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 40764009) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID40764009
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC Name2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESClc1nc2ccccc2cc1CSc1nnc(-c2ccccc2)o1
InChIInChI=1S/C18H12ClN3OS/c19-16-14(10-13-8-4-5-9-15(13)20-16)11-24-18-22-21-17(23-18)12-6-2-1-3-7-12/h1-10H,11H2
InChIKeyRKAPAUHVCRTEFZ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344969
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
2-chloro-3-[(4-chlorophenyl)sulfanylmethyl]quinoline
CID 60652062
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 31048483
2-(4-methylphenyl)-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 7816260
2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 7861348
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 16625010
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9263800
3-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 35428288
2-phenyl-5-quinolin-3-yl-1,3,4-oxadiazole
CID 142733340
2-(2-chloro-4-pyridinyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 121290391

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (CID 40764009) is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is Clc1nc2ccccc2cc1CSc1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is RKAPAUHVCRTEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c19-16-14(10-13-8-4-5-9-15(13)20-16)11-24-18-22-21-17(23-18)12-6-2-1-3-7-12/h1-10H,11H2.
What are the key properties of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole 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-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 40764009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).