[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate

C21H20N2O4S — CID 8790409

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@H](C)Oc2ccccc2)cs1
InChIInChI=1S/C21H20N2O4S/c1-15(27-19-11-7-4-8-12-19)20(25)26-13-17-14-28-21(22-17)23(16(2)24)18-9-5-3-6-10-18/h3-12,14-15H,13H2,1-2H3/t15-/m1/s1
InChIKeyXUMBWEMJDBLWID-OAHLLOKOSA-N
MW396.47 g/mol
LogP4.34
Rot. Bonds7

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate (PubChem CID 8790409) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
PubChem CID8790409
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@H](C)Oc2ccccc2)cs1
InChIInChI=1S/C21H20N2O4S/c1-15(27-19-11-7-4-8-12-19)20(25)26-13-17-14-28-21(22-17)23(16(2)24)18-9-5-3-6-10-18/h3-12,14-15H,13H2,1-2H3/t15-/m1/s1
InChIKeyXUMBWEMJDBLWID-OAHLLOKOSA-N
XLogP4.34
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 2-(3-chlorophenoxy)propanoate
CID 46793716
[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-acetylanilino)-1,3-thiazol-4-yl]methyl pyridine-4-carboxylate
CID 7783579
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[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 4-(2-amino-2-oxoethoxy)benzoate
CID 18092682
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
CID 167802219
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl adamantane-2-carboxylate
CID 8519864

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate (CID 8790409) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@H](C)Oc2ccccc2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate?
The InChIKey is XUMBWEMJDBLWID-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15(27-19-11-7-4-8-12-19)20(25)26-13-17-14-28-21(22-17)23(16(2)24)18-9-5-3-6-10-18/h3-12,14-15H,13H2,1-2H3/t15-/m1/s1.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate has a molecular weight of 396.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate is sourced from PubChem (CID 8790409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).