2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

C15H13ClN2OS — CID 103607415

IUPAC2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2cc3ccccc3nc2Cl)oc1C
InChIInChI=1S/C15H13ClN2OS/c1-9-10(2)19-15(17-9)20-8-12-7-11-5-3-4-6-13(11)18-14(12)16/h3-7H,8H2,1-2H3
InChIKeyNFYHJYOJTFEFQF-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.79
Rot. Bonds3

About 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 103607415) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
PubChem CID103607415
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2cc3ccccc3nc2Cl)oc1C
InChIInChI=1S/C15H13ClN2OS/c1-9-10(2)19-15(17-9)20-8-12-7-11-5-3-4-6-13(11)18-14(12)16/h3-7H,8H2,1-2H3
InChIKeyNFYHJYOJTFEFQF-UHFFFAOYSA-N
XLogP4.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(acridin-9-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 28405112
2-[(6-Chloro-2-pyridinyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 103710782
2-[(2-Chloroquinolin-3-yl)methylsulfanyl]-1,3-oxazole
CID 106921273
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylquinolin-6-amine
CID 106921653
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]quinolin-6-amine
CID 106921725
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carbonitrile
CID 106922402
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-4-carbonitrile
CID 106922409
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carbonitrile
CID 106922439
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]quinoline-4-carbonitrile
CID 106922446
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide
CID 106922810
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]quinoline-3-carboximidamide
CID 106922850
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]quinoline-4-carboximidamide
CID 106922857

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (CID 103607415) is 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(SCc2cc3ccccc3nc2Cl)oc1C.
What is the InChIKey of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is NFYHJYOJTFEFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-9-10(2)19-15(17-9)20-8-12-7-11-5-3-4-6-13(11)18-14(12)16/h3-7H,8H2,1-2H3.
What are the key properties of 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 304.80 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroquinolin-3-yl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 103607415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).