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

C20H14ClF3N2O3S — CID 16539820

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2ccccc2Cl)cs1
InChIInChI=1S/C20H14ClF3N2O3S/c1-12(27)26(15-6-4-5-13(9-15)20(22,23)24)19-25-14(11-30-19)10-29-18(28)16-7-2-3-8-17(16)21/h2-9,11H,10H2,1H3
InChIKeyFFBANIFEQIWVRJ-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.86
Rot. Bonds5

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

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate (PubChem CID 16539820) has the molecular formula C20H14ClF3N2O3S and a molecular weight of 454.86 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
PubChem CID16539820
Molecular FormulaC20H14ClF3N2O3S
Molecular Weight454.86 g/mol
Exact Mass454.04
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2ccccc2Cl)cs1
InChIInChI=1S/C20H14ClF3N2O3S/c1-12(27)26(15-6-4-5-13(9-15)20(22,23)24)19-25-14(11-30-19)10-29-18(28)16-7-2-3-8-17(16)21/h2-9,11H,10H2,1H3
InChIKeyFFBANIFEQIWVRJ-UHFFFAOYSA-N
XLogP5.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
CID 16540710
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-hydroxy-3-methylbenzoate
CID 16530344
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 16523289
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 16524116
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522192
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-methyl-1H-indole-3-carboxylate
CID 35193103
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745

Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate (CID 16539820) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2ccccc2Cl)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate?
The InChIKey is FFBANIFEQIWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3S/c1-12(27)26(15-6-4-5-13(9-15)20(22,23)24)19-25-14(11-30-19)10-29-18(28)16-7-2-3-8-17(16)21/h2-9,11H,10H2,1H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2-chlorobenzoate has a molecular weight of 454.86 g/mol, XLogP of 5.86, 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-chlorobenzoate is sourced from PubChem (CID 16539820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).