[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate

C24H24N4O6S — CID 55927892

IUPAC[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C24H24N4O6S/c1-14-7-8-15(2)20(9-14)27-21(29)11-22-26-18(13-35-22)12-34-24(31)16(3)25-23(30)17-5-4-6-19(10-17)28(32)33/h4-10,13,16H,11-12H2,1-3H3,(H,25,30)(H,27,29)/t16-/m0/s1
InChIKeyCNNPGIZXJHENBH-INIZCTEOSA-N
MW496.55 g/mol
LogP3.71
Rot. Bonds9

About [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate

[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55927892) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55927892
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
SMILESCc1ccc(C)c(NC(=O)Cc2nc(COC(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cs2)c1
InChIInChI=1S/C24H24N4O6S/c1-14-7-8-15(2)20(9-14)27-21(29)11-22-26-18(13-35-22)12-34-24(31)16(3)25-23(30)17-5-4-6-19(10-17)28(32)33/h4-10,13,16H,11-12H2,1-3H3,(H,25,30)(H,27,29)/t16-/m0/s1
InChIKeyCNNPGIZXJHENBH-INIZCTEOSA-N
XLogP3.71
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 55316660
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 51921355
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 167873534
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 6-chloropyridine-3-carboxylate
CID 2650572
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55423443
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-quinolin-8-ylprop-2-enoate
CID 55506981
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-nitrobenzoate
CID 7866099
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423439
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(thiophen-2-ylsulfonylamino)propanoate
CID 55320535
N-[(1S)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126154357
N'-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetyl]-3-nitrobenzohydrazide
CID 27662809

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate (CID 55927892) is [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate is Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)[C@H](C)NC(=O)c3cccc([N+](=O)[O-])c3)cs2)c1.
What is the InChIKey of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is CNNPGIZXJHENBH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-14-7-8-15(2)20(9-14)27-21(29)11-22-26-18(13-35-22)12-34-24(31)16(3)25-23(30)17-5-4-6-19(10-17)28(32)33/h4-10,13,16H,11-12H2,1-3H3,(H,25,30)(H,27,29)/t16-/m0/s1.
What are the key properties of [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate?
[2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 496.55 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,5-dimethylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55927892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).