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

C19H14Cl2F3NO3S — CID 86715965

IUPAC2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCC(=O)O
InChIInChI=1S/C19H14Cl2F3NO3S/c1-10-4-11(2-3-16(10)29-9-17(26)27)15-8-18(28-25-15,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27)
InChIKeyNJSMSFUMNBHJIC-UHFFFAOYSA-N
MW464.29 g/mol
LogP6.06
Rot. Bonds5

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

2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid (PubChem CID 86715965) has the molecular formula C19H14Cl2F3NO3S and a molecular weight of 464.29 g/mol. Its IUPAC name is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
PubChem CID86715965
Molecular FormulaC19H14Cl2F3NO3S
Molecular Weight464.29 g/mol
Exact Mass463.00
IUPAC Name2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid
SMILESCc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCC(=O)O
InChIInChI=1S/C19H14Cl2F3NO3S/c1-10-4-11(2-3-16(10)29-9-17(26)27)15-8-18(28-25-15,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27)
InChIKeyNJSMSFUMNBHJIC-UHFFFAOYSA-N
XLogP6.06
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.29
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid (CID 86715965) is 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1SCC(=O)O.
What is the InChIKey of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid?
The InChIKey is NJSMSFUMNBHJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO3S/c1-10-4-11(2-3-16(10)29-9-17(26)27)15-8-18(28-25-15,19(22,23)24)12-5-13(20)7-14(21)6-12/h2-7H,8-9H2,1H3,(H,26,27).
What are the key properties of 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid?
2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid has a molecular weight of 464.29 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanylacetic acid is sourced from PubChem (CID 86715965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).