[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate

C21H20N2O3S — CID 7868354

IUPAC[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccccc3)cs2)cc1
InChIInChI=1S/C21H20N2O3S/c1-3-16-9-11-19(12-10-16)23(15(2)24)21-22-18(14-27-21)13-26-20(25)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3
InChIKeyHHCSNTCAWJPDLV-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.75
Rot. Bonds6

About [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate (PubChem CID 7868354) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
PubChem CID7868354
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
SMILESCCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccccc3)cs2)cc1
InChIInChI=1S/C21H20N2O3S/c1-3-16-9-11-19(12-10-16)23(15(2)24)21-22-18(14-27-21)13-26-20(25)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3
InChIKeyHHCSNTCAWJPDLV-UHFFFAOYSA-N
XLogP4.75
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(dimethylamino)benzoate
CID 8530016
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7958041
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55497354
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-nitrobenzoate
CID 46789919
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374885
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010178
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46538309
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(2-ethoxyphenoxy)acetate
CID 46538368
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 18092682

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate?
The IUPAC name of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate (CID 7868354) is [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate.
What is the SMILES notation for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate?
The canonical SMILES for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate is CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3ccccc3)cs2)cc1.
What is the InChIKey of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate?
The InChIKey is HHCSNTCAWJPDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-3-16-9-11-19(12-10-16)23(15(2)24)21-22-18(14-27-21)13-26-20(25)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3.
What are the key properties of [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate?
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate has a molecular weight of 380.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate is sourced from PubChem (CID 7868354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).