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

C21H15F3N4O3S — CID 16525516

IUPAC[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2n[nH]c3ccccc23)cs1
InChIInChI=1S/C21H15F3N4O3S/c1-12(29)28(15-6-4-5-13(9-15)21(22,23)24)20-25-14(11-32-20)10-31-19(30)18-16-7-2-3-8-17(16)26-27-18/h2-9,11H,10H2,1H3,(H,26,27)
InChIKeyGXKWHQAMBFQFGQ-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.08
Rot. Bonds5

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

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate (PubChem CID 16525516) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
PubChem CID16525516
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC Name[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2n[nH]c3ccccc23)cs1
InChIInChI=1S/C21H15F3N4O3S/c1-12(29)28(15-6-4-5-13(9-15)21(22,23)24)20-25-14(11-32-20)10-31-19(30)18-16-7-2-3-8-17(16)26-27-18/h2-9,11H,10H2,1H3,(H,26,27)
InChIKeyGXKWHQAMBFQFGQ-UHFFFAOYSA-N
XLogP5.08
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
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 1H-indazole-3-carboxylate?
The IUPAC name of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate (CID 16525516) is [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)c2n[nH]c3ccccc23)cs1.
What is the InChIKey of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate?
The InChIKey is GXKWHQAMBFQFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c1-12(29)28(15-6-4-5-13(9-15)21(22,23)24)20-25-14(11-32-20)10-31-19(30)18-16-7-2-3-8-17(16)26-27-18/h2-9,11H,10H2,1H3,(H,26,27).
What are the key properties of [2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate?
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate has a molecular weight of 460.44 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 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 1H-indazole-3-carboxylate is sourced from PubChem (CID 16525516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).