[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate

C23H22N4O6S — CID 55509189

IUPAC[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate
SMILESCC(OC(=O)CCNC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H22N4O6S/c1-15(33-21(29)10-11-24-20(28)12-16-6-3-2-4-7-16)22(30)26-23-25-19(14-34-23)17-8-5-9-18(13-17)27(31)32/h2-9,13-15H,10-12H2,1H3,(H,24,28)(H,25,26,30)
InChIKeyHTEHVSNJHGYWBM-UHFFFAOYSA-N
MW482.52 g/mol
LogP3.34
Rot. Bonds10

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate (PubChem CID 55509189) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate
PubChem CID55509189
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate
SMILESCC(OC(=O)CCNC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C23H22N4O6S/c1-15(33-21(29)10-11-24-20(28)12-16-6-3-2-4-7-16)22(30)26-23-25-19(14-34-23)17-8-5-9-18(13-17)27(31)32/h2-9,13-15H,10-12H2,1H3,(H,24,28)(H,25,26,30)
InChIKeyHTEHVSNJHGYWBM-UHFFFAOYSA-N
XLogP3.34
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 53.34
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

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 46789309
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 46811523
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 55311068
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46695115
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 40956565
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 42982418
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3590178
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 55318802
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 42978319
(2S)-2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 2384514
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 43029888

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate (CID 55509189) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate is CC(OC(=O)CCNC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate?
The InChIKey is HTEHVSNJHGYWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-15(33-21(29)10-11-24-20(28)12-16-6-3-2-4-7-16)22(30)26-23-25-19(14-34-23)17-8-5-9-18(13-17)27(31)32/h2-9,13-15H,10-12H2,1H3,(H,24,28)(H,25,26,30).
What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate?
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate has a molecular weight of 482.52 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 55509189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).