[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate

C20H13ClF4N2O3S — CID 16540710

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2c(F)cccc2Cl)cs1
InChIInChI=1S/C20H13ClF4N2O3S/c1-11(28)27(14-5-2-4-12(8-14)20(23,24)25)19-26-13(10-31-19)9-30-18(29)17-15(21)6-3-7-16(17)22/h2-8,10H,9H2,1H3
InChIKeyGPTIJDYOWMPLHI-UHFFFAOYSA-N
MW472.85 g/mol
LogP6.00
Rot. Bonds5

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate (PubChem CID 16540710) has the molecular formula C20H13ClF4N2O3S and a molecular weight of 472.85 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
PubChem CID16540710
Molecular FormulaC20H13ClF4N2O3S
Molecular Weight472.85 g/mol
Exact Mass472.03
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2c(F)cccc2Cl)cs1
InChIInChI=1S/C20H13ClF4N2O3S/c1-11(28)27(14-5-2-4-12(8-14)20(23,24)25)19-26-13(10-31-19)9-30-18(29)17-15(21)6-3-7-16(17)22/h2-8,10H,9H2,1H3
InChIKeyGPTIJDYOWMPLHI-UHFFFAOYSA-N
XLogP6.00
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.85
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-chloro-6-fluorobenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate (CID 16540710) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2c(F)cccc2Cl)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
The InChIKey is GPTIJDYOWMPLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N2O3S/c1-11(28)27(14-5-2-4-12(8-14)20(23,24)25)19-26-13(10-31-19)9-30-18(29)17-15(21)6-3-7-16(17)22/h2-8,10H,9H2,1H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate has a molecular weight of 472.85 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-chloro-6-fluorobenzoate is sourced from PubChem (CID 16540710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).