[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate

C22H19F3N2O4S2 — CID 16525039

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H19F3N2O4S2/c1-13(28)27(16-6-4-5-14(9-16)22(23,24)25)21-26-15(12-33-21)11-31-20(29)18-8-7-17(32-3)10-19(18)30-2/h4-10,12H,11H2,1-3H3
InChIKeyBUDAIDODFASLRC-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.93
Rot. Bonds7

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 16525039) has the molecular formula C22H19F3N2O4S2 and a molecular weight of 496.53 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
PubChem CID16525039
Molecular FormulaC22H19F3N2O4S2
Molecular Weight496.53 g/mol
Exact Mass496.07
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C22H19F3N2O4S2/c1-13(28)27(16-6-4-5-14(9-16)22(23,24)25)21-26-15(12-33-21)11-31-20(29)18-8-7-17(32-3)10-19(18)30-2/h4-10,12H,11H2,1-3H3
InChIKeyBUDAIDODFASLRC-UHFFFAOYSA-N
XLogP5.93
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate (CID 16525039) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is BUDAIDODFASLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4S2/c1-13(28)27(16-6-4-5-14(9-16)22(23,24)25)21-26-15(12-33-21)11-31-20(29)18-8-7-17(32-3)10-19(18)30-2/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 496.53 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 16525039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).