5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one

C22H19F2N3O3S — CID 143120742

IUPAC5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1nc(-c2ccc(C(C)(F)F)cc2)sc1COCc1ccc(-c2n[nH]c(=O)o2)cc1
InChIInChI=1S/C22H19F2N3O3S/c1-13-18(31-20(25-13)16-7-9-17(10-8-16)22(2,23)24)12-29-11-14-3-5-15(6-4-14)19-26-27-21(28)30-19/h3-10H,11-12H2,1-2H3,(H,27,28)
InChIKeyIBTZRPXJENLOCB-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.29
Rot. Bonds7

About 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one

5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 143120742) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID143120742
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Name5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1nc(-c2ccc(C(C)(F)F)cc2)sc1COCc1ccc(-c2n[nH]c(=O)o2)cc1
InChIInChI=1S/C22H19F2N3O3S/c1-13-18(31-20(25-13)16-7-9-17(10-8-16)22(2,23)24)12-29-11-14-3-5-15(6-4-14)19-26-27-21(28)30-19/h3-10H,11-12H2,1-2H3,(H,27,28)
InChIKeyIBTZRPXJENLOCB-UHFFFAOYSA-N
XLogP5.29
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one (CID 143120742) is 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one is Cc1nc(-c2ccc(C(C)(F)F)cc2)sc1COCc1ccc(-c2n[nH]c(=O)o2)cc1.
What is the InChIKey of 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is IBTZRPXJENLOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c1-13-18(31-20(25-13)16-7-9-17(10-8-16)22(2,23)24)12-29-11-14-3-5-15(6-4-14)19-26-27-21(28)30-19/h3-10H,11-12H2,1-2H3,(H,27,28).
What are the key properties of 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 443.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-[4-(1,1-difluoroethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methoxymethyl]phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 143120742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).