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

C21H17ClF3N3O4S — CID 16578293

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17ClF3N3O4S/c1-11(29)28(14-5-3-4-12(6-14)21(23,24)25)20-27-13(10-33-20)9-32-19(30)15-7-16(22)17(26)8-18(15)31-2/h3-8,10H,9,26H2,1-2H3
InChIKeyGOLHKQBBZFELOV-UHFFFAOYSA-N
MW499.90 g/mol
LogP5.45
Rot. Bonds6

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

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 16578293) has the molecular formula C21H17ClF3N3O4S and a molecular weight of 499.90 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID16578293
Molecular FormulaC21H17ClF3N3O4S
Molecular Weight499.90 g/mol
Exact Mass499.06
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCc1csc(N(C(C)=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H17ClF3N3O4S/c1-11(29)28(14-5-3-4-12(6-14)21(23,24)25)20-27-13(10-33-20)9-32-19(30)15-7-16(22)17(26)8-18(15)31-2/h3-8,10H,9,26H2,1-2H3
InChIKeyGOLHKQBBZFELOV-UHFFFAOYSA-N
XLogP5.45
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.90
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 7810990
CID 7810990
CID 8606010
CID 8606010
CID 16289506
CID 16289506
CID 16505321
CID 16505321
CID 16523484
CID 16523484
CID 16523836
CID 16523836
CID 16525039
CID 16525039
CID 16540289
CID 16540289
CID 16578296
CID 16578296
CID 16605507
CID 16605507
CID 23905457
CID 23905457
CID 24352753
CID 24352753

Frequently Asked Questions

What is the IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate (CID 16578293) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(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 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is GOLHKQBBZFELOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O4S/c1-11(29)28(14-5-3-4-12(6-14)21(23,24)25)20-27-13(10-33-20)9-32-19(30)15-7-16(22)17(26)8-18(15)31-2/h3-8,10H,9,26H2,1-2H3.
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 499.90 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 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 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16578293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).