2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole

C18H12ClFN2OS2 — CID 46083283

IUPAC2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccc(Cc2nc(CSc3nc4ccccc4o3)cs2)c(Cl)c1
InChIInChI=1S/C18H12ClFN2OS2/c19-14-8-12(20)6-5-11(14)7-17-21-13(9-24-17)10-25-18-22-15-3-1-2-4-16(15)23-18/h1-6,8-9H,7,10H2
InChIKeyYMVFROZNSSPDAG-UHFFFAOYSA-N
MW390.89 g/mol
LogP5.96
Rot. Bonds5

About 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole

2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 46083283) has the molecular formula C18H12ClFN2OS2 and a molecular weight of 390.89 g/mol. Its IUPAC name is 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID46083283
Molecular FormulaC18H12ClFN2OS2
Molecular Weight390.89 g/mol
Exact Mass390.01
IUPAC Name2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole
SMILESFc1ccc(Cc2nc(CSc3nc4ccccc4o3)cs2)c(Cl)c1
InChIInChI=1S/C18H12ClFN2OS2/c19-14-8-12(20)6-5-11(14)7-17-21-13(9-24-17)10-25-18-22-15-3-1-2-4-16(15)23-18/h1-6,8-9H,7,10H2
InChIKeyYMVFROZNSSPDAG-UHFFFAOYSA-N
XLogP5.96
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.89
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole (CID 46083283) is 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole is Fc1ccc(Cc2nc(CSc3nc4ccccc4o3)cs2)c(Cl)c1.
What is the InChIKey of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is YMVFROZNSSPDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN2OS2/c19-14-8-12(20)6-5-11(14)7-17-21-13(9-24-17)10-25-18-22-15-3-1-2-4-16(15)23-18/h1-6,8-9H,7,10H2.
What are the key properties of 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 390.89 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 46083283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).