2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole

C14H8ClF2NOS — CID 165390649

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole
SMILESFc1ccc2oc(SCc3ccc(Cl)cc3)nc2c1F
InChIInChI=1S/C14H8ClF2NOS/c15-9-3-1-8(2-4-9)7-20-14-18-13-11(19-14)6-5-10(16)12(13)17/h1-6H,7H2
InChIKeyZRMIMVFGOHNXKF-UHFFFAOYSA-N
MW311.74 g/mol
LogP5.05
Rot. Bonds3

About 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole

2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole (PubChem CID 165390649) has the molecular formula C14H8ClF2NOS and a molecular weight of 311.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole
PubChem CID165390649
Molecular FormulaC14H8ClF2NOS
Molecular Weight311.74 g/mol
Exact Mass311.00
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole
SMILESFc1ccc2oc(SCc3ccc(Cl)cc3)nc2c1F
InChIInChI=1S/C14H8ClF2NOS/c15-9-3-1-8(2-4-9)7-20-14-18-13-11(19-14)6-5-10(16)12(13)17/h1-6H,7H2
InChIKeyZRMIMVFGOHNXKF-UHFFFAOYSA-N
XLogP5.05
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.74
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-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

Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazol-4-ol
CID 165390742
6-chloro-2-[(4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 165390800
4-(2-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3-benzoxazole
CID 175784538
3-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzoxazole-4-carbonyl]amino]propyl-(trifluoromethyl)sulfamic acid
CID 175499059
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426
2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
5-chloro-3-[(3,4-difluorophenyl)methylsulfanyl]-1,2,4-thiadiazole
CID 75360640
5-chloro-2-[(3-phenoxyphenyl)methylsulfanyl]-1,3-benzoxazole
CID 2442900
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
CID 44660989
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole (CID 165390649) is 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole is Fc1ccc2oc(SCc3ccc(Cl)cc3)nc2c1F.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole?
The InChIKey is ZRMIMVFGOHNXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2NOS/c15-9-3-1-8(2-4-9)7-20-14-18-13-11(19-14)6-5-10(16)12(13)17/h1-6H,7H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole?
2-[(4-chlorophenyl)methylsulfanyl]-4,5-difluoro-1,3-benzoxazole has a molecular weight of 311.74 g/mol, XLogP of 5.05, 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]-4,5-difluoro-1,3-benzoxazole is sourced from PubChem (CID 165390649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).