5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole

C22H12ClF2N3O4S2 — CID 161274356

IUPAC5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole
SMILESO=S(=O)(Cc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3ocnc3c2)cc1F
InChIInChI=1S/C22H12ClF2N3O4S2/c23-13-2-4-18(14(6-13)12-1-3-19-17(5-12)27-11-31-19)32-20-7-16(25)21(8-15(20)24)34(29,30)9-22-26-10-28-33-22/h1-8,10-11H,9H2
InChIKeyVEFVZSYTLSAQCQ-UHFFFAOYSA-N
MW519.94 g/mol
LogP6.04
Rot. Bonds6

About 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole

5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole (PubChem CID 161274356) has the molecular formula C22H12ClF2N3O4S2 and a molecular weight of 519.94 g/mol. Its IUPAC name is 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole
PubChem CID161274356
Molecular FormulaC22H12ClF2N3O4S2
Molecular Weight519.94 g/mol
Exact Mass518.99
IUPAC Name5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole
SMILESO=S(=O)(Cc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3ocnc3c2)cc1F
InChIInChI=1S/C22H12ClF2N3O4S2/c23-13-2-4-18(14(6-13)12-1-3-19-17(5-12)27-11-31-19)32-20-7-16(25)21(8-15(20)24)34(29,30)9-22-26-10-28-33-22/h1-8,10-11H,9H2
InChIKeyVEFVZSYTLSAQCQ-UHFFFAOYSA-N
XLogP6.04
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.94
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole?
The IUPAC name of 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole (CID 161274356) is 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole?
The canonical SMILES for 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole is O=S(=O)(Cc1ncns1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccc3ocnc3c2)cc1F.
What is the InChIKey of 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole?
The InChIKey is VEFVZSYTLSAQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF2N3O4S2/c23-13-2-4-18(14(6-13)12-1-3-19-17(5-12)27-11-31-19)32-20-7-16(25)21(8-15(20)24)34(29,30)9-22-26-10-28-33-22/h1-8,10-11H,9H2.
What are the key properties of 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole?
5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole has a molecular weight of 519.94 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 161274356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).