2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid

C18H11Cl3F3NO3S — CID 86715964

IUPAC2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C18H11Cl3F3NO3S/c19-11-4-10(5-12(20)6-11)17(18(22,23)24)7-14(25-28-17)9-1-2-15(13(21)3-9)29-8-16(26)27/h1-6H,7-8H2,(H,26,27)
InChIKeySUANNRSQQDUBJU-UHFFFAOYSA-N
MW484.71 g/mol
LogP6.41
Rot. Bonds5

About 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid

2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid (PubChem CID 86715964) has the molecular formula C18H11Cl3F3NO3S and a molecular weight of 484.71 g/mol. Its IUPAC name is 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid
PubChem CID86715964
Molecular FormulaC18H11Cl3F3NO3S
Molecular Weight484.71 g/mol
Exact Mass482.95
IUPAC Name2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C18H11Cl3F3NO3S/c19-11-4-10(5-12(20)6-11)17(18(22,23)24)7-14(25-28-17)9-1-2-15(13(21)3-9)29-8-16(26)27/h1-6H,7-8H2,(H,26,27)
InChIKeySUANNRSQQDUBJU-UHFFFAOYSA-N
XLogP6.41
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid (CID 86715964) is 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid?
The InChIKey is SUANNRSQQDUBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3F3NO3S/c19-11-4-10(5-12(20)6-11)17(18(22,23)24)7-14(25-28-17)9-1-2-15(13(21)3-9)29-8-16(26)27/h1-6H,7-8H2,(H,26,27).
What are the key properties of 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid?
2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid has a molecular weight of 484.71 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 86715964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).