[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C23H22N4O6S — CID 2393176

IUPAC[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H22N4O6S/c1-14(2)20(26-21(29)15-7-4-3-5-8-15)22(30)33-12-19(28)25-23-24-18(13-34-23)16-9-6-10-17(11-16)27(31)32/h3-11,13-14,20H,12H2,1-2H3,(H,26,29)(H,24,25,28)/t20-/m0/s1
InChIKeySPIHGRRYAVYSIO-FQEVSTJZSA-N
MW482.52 g/mol
LogP3.65
Rot. Bonds9

About [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2393176) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2393176
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H22N4O6S/c1-14(2)20(26-21(29)15-7-4-3-5-8-15)22(30)33-12-19(28)25-23-24-18(13-34-23)16-9-6-10-17(11-16)27(31)32/h3-11,13-14,20H,12H2,1-2H3,(H,26,29)(H,24,25,28)/t20-/m0/s1
InChIKeySPIHGRRYAVYSIO-FQEVSTJZSA-N
XLogP3.65
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.65
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-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-aminobenzoate
CID 23831503
N-[(1R)-2-methyl-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124631112
N-[(1R)-1-[4-methyl-5-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126144267
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509
N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]-3-nitrobenzamide
CID 126133668

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2393176) is [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is SPIHGRRYAVYSIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-14(2)20(26-21(29)15-7-4-3-5-8-15)22(30)33-12-19(28)25-23-24-18(13-34-23)16-9-6-10-17(11-16)27(31)32/h3-11,13-14,20H,12H2,1-2H3,(H,26,29)(H,24,25,28)/t20-/m0/s1.
What are the key properties of [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 482.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2393176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).