[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate

C28H22FN3O3S — CID 55442289

IUPAC[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cn(Cc3ccccc3)c3ccccc23)cs1)c1ccccc1F
InChIInChI=1S/C28H22FN3O3S/c1-19(33)32(26-14-8-6-12-24(26)29)28-30-21(18-36-28)17-35-27(34)23-16-31(15-20-9-3-2-4-10-20)25-13-7-5-11-22(23)25/h2-14,16,18H,15,17H2,1H3
InChIKeyNFKQCAJHDWUJKU-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.33
Rot. Bonds7

About [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate (PubChem CID 55442289) has the molecular formula C28H22FN3O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate.

Molecular Properties

Compound Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate
PubChem CID55442289
Molecular FormulaC28H22FN3O3S
Molecular Weight499.57 g/mol
Exact Mass499.14
IUPAC Name[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate
SMILESCC(=O)N(c1nc(COC(=O)c2cn(Cc3ccccc3)c3ccccc23)cs1)c1ccccc1F
InChIInChI=1S/C28H22FN3O3S/c1-19(33)32(26-14-8-6-12-24(26)29)28-30-21(18-36-28)17-35-27(34)23-16-31(15-20-9-3-2-4-10-20)25-13-7-5-11-22(23)25/h2-14,16,18H,15,17H2,1H3
InChIKeyNFKQCAJHDWUJKU-UHFFFAOYSA-N
XLogP6.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-benzylbenzoate
CID 42985028
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703996
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 25470926
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 7956387
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-indol-1-ylpropanoate
CID 43040396
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324725
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321837
2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
CID 657635
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 16563979
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetate
CID 27191675
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate?
The IUPAC name of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate (CID 55442289) is [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate.
What is the SMILES notation for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate?
The canonical SMILES for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate is CC(=O)N(c1nc(COC(=O)c2cn(Cc3ccccc3)c3ccccc23)cs1)c1ccccc1F.
What is the InChIKey of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate?
The InChIKey is NFKQCAJHDWUJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O3S/c1-19(33)32(26-14-8-6-12-24(26)29)28-30-21(18-36-28)17-35-27(34)23-16-31(15-20-9-3-2-4-10-20)25-13-7-5-11-22(23)25/h2-14,16,18H,15,17H2,1H3.
What are the key properties of [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate?
[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]methyl 1-benzylindole-3-carboxylate is sourced from PubChem (CID 55442289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).