2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole

C14H10ClNOS — CID 708044

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole
SMILESClc1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C14H10ClNOS/c15-11-7-5-10(6-8-11)9-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2
InChIKeyDVAZSOCVQKNKQF-UHFFFAOYSA-N
MW275.76 g/mol
LogP4.77
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole

2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole (PubChem CID 708044) has the molecular formula C14H10ClNOS and a molecular weight of 275.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole
PubChem CID708044
Molecular FormulaC14H10ClNOS
Molecular Weight275.76 g/mol
Exact Mass275.02
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole
SMILESClc1ccc(CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C14H10ClNOS/c15-11-7-5-10(6-8-11)9-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2
InChIKeyDVAZSOCVQKNKQF-UHFFFAOYSA-N
XLogP4.77
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole (CID 708044) is 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole is Clc1ccc(CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole?
The InChIKey is DVAZSOCVQKNKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNOS/c15-11-7-5-10(6-8-11)9-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole?
2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole has a molecular weight of 275.76 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 708044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).