[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate

C20H17N3O5S — CID 25162704

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H17N3O5S/c1-13-4-2-3-5-17(13)22-18(24)10-19-21-15(12-29-19)11-28-20(25)14-6-8-16(9-7-14)23(26)27/h2-9,12H,10-11H2,1H3,(H,22,24)
InChIKeyGFYOEKGOGQKUTA-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.90
Rot. Bonds7

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate (PubChem CID 25162704) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
PubChem CID25162704
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H17N3O5S/c1-13-4-2-3-5-17(13)22-18(24)10-19-21-15(12-29-19)11-28-20(25)14-6-8-16(9-7-14)23(26)27/h2-9,12H,10-11H2,1H3,(H,22,24)
InChIKeyGFYOEKGOGQKUTA-UHFFFAOYSA-N
XLogP3.90
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-methylsulfonyl-3-nitrobenzoate
CID 4850415
[(3E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E,23S,24S)-16-hydroxy-18-methoxy-3,6,9,11,13,17,19,23-octamethyl-24-[2-[(1S)-3-methyl-1-(methylcarbamoyloxy)butyl]-1,3-thiazol-4-yl]-2-oxo-1-oxacyclotetracosa-3,6,10,12,14,19,21-heptaen-8-yl] 4-nitrobenzoate
CID 16114844
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4,6-trimethylbenzoate
CID 24818322
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 24819871
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 25161612
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylbutanoate
CID 25162399
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 25162690
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-acetamidobenzoate
CID 25163172
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(carbamoylamino)benzoate
CID 2649320
Ethyl 4-[[2-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]oxyacetyl]amino]benzoate
CID 2466640
(2-Phenyl-1,3-thiazol-4-yl)methyl 4-amino-3-nitrobenzoate
CID 4528351

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate (CID 25162704) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate?
The InChIKey is GFYOEKGOGQKUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-13-4-2-3-5-17(13)22-18(24)10-19-21-15(12-29-19)11-28-20(25)14-6-8-16(9-7-14)23(26)27/h2-9,12H,10-11H2,1H3,(H,22,24).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate has a molecular weight of 411.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 25162704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).