[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate

C21H19N3O5S — CID 18092682

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(OCC(N)=O)cc2)cs1
InChIInChI=1S/C21H19N3O5S/c1-14(25)24(17-5-3-2-4-6-17)21-23-16(13-30-21)11-29-20(27)15-7-9-18(10-8-15)28-12-19(22)26/h2-10,13H,11-12H2,1H3,(H2,22,26)
InChIKeyWLUKEPPTBOZLMT-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.05
Rot. Bonds8

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 18092682) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID18092682
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(OCC(N)=O)cc2)cs1
InChIInChI=1S/C21H19N3O5S/c1-14(25)24(17-5-3-2-4-6-17)21-23-16(13-30-21)11-29-20(27)15-7-9-18(10-8-15)28-12-19(22)26/h2-10,13H,11-12H2,1H3,(H2,22,26)
InChIKeyWLUKEPPTBOZLMT-UHFFFAOYSA-N
XLogP3.05
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[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 benzoate
CID 7868354
[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
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 4-propan-2-yloxybenzoate
CID 16502918
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 41470422
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
dimethyl 5-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16610768
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305941
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
CID 39939448

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate (CID 18092682) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(OCC(N)=O)cc2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is WLUKEPPTBOZLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-14(25)24(17-5-3-2-4-6-17)21-23-16(13-30-21)11-29-20(27)15-7-9-18(10-8-15)28-12-19(22)26/h2-10,13H,11-12H2,1H3,(H2,22,26).
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 425.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 18092682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).