[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate

C21H16ClF3N2O4S — CID 16505321

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H16ClF3N2O4S/c1-12(28)27(16-5-3-4-13(8-16)21(23,24)25)20-26-15(11-32-20)10-31-19(29)17-9-14(22)6-7-18(17)30-2/h3-9,11H,10H2,1-2H3
InChIKeyWSADMEPEDZROGH-UHFFFAOYSA-N
MW484.88 g/mol
LogP5.87
Rot. Bonds6

About [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate (PubChem CID 16505321) has the molecular formula C21H16ClF3N2O4S and a molecular weight of 484.88 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
PubChem CID16505321
Molecular FormulaC21H16ClF3N2O4S
Molecular Weight484.88 g/mol
Exact Mass484.05
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H16ClF3N2O4S/c1-12(28)27(16-5-3-4-13(8-16)21(23,24)25)20-26-15(11-32-20)10-31-19(29)17-9-14(22)6-7-18(17)30-2/h3-9,11H,10H2,1-2H3
InChIKeyWSADMEPEDZROGH-UHFFFAOYSA-N
XLogP5.87
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.88
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate (CID 16505321) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=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 5-chloro-2-methoxybenzoate?
The InChIKey is WSADMEPEDZROGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O4S/c1-12(28)27(16-5-3-4-13(8-16)21(23,24)25)20-26-15(11-32-20)10-31-19(29)17-9-14(22)6-7-18(17)30-2/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate has a molecular weight of 484.88 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16505321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).