[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C21H19N3O6S2 — CID 46811523

IUPAC[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)s1
InChIInChI=1S/C21H19N3O6S2/c1-12-6-8-18(32-12)17(25)7-9-19(26)30-13(2)20(27)23-21-22-16(11-31-21)14-4-3-5-15(10-14)24(28)29/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,22,23,27)
InChIKeyLFHCFCHQSDIRMA-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.62
Rot. Bonds9

About [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 46811523) has the molecular formula C21H19N3O6S2 and a molecular weight of 473.53 g/mol. Its IUPAC name is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID46811523
Molecular FormulaC21H19N3O6S2
Molecular Weight473.53 g/mol
Exact Mass473.07
IUPAC Name[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)s1
InChIInChI=1S/C21H19N3O6S2/c1-12-6-8-18(32-12)17(25)7-9-19(26)30-13(2)20(27)23-21-22-16(11-31-21)14-4-3-5-15(10-14)24(28)29/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,22,23,27)
InChIKeyLFHCFCHQSDIRMA-UHFFFAOYSA-N
XLogP4.62
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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] 3-[(2-phenylacetyl)amino]propanoate
CID 55509189
[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
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3590178
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 46789309
[(2R)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 40898250
(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
[(2S)-1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 2097285
[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
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 55318802
2-bromo-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856474

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 46811523) is [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OC(C)C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)s1.
What is the InChIKey of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is LFHCFCHQSDIRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S2/c1-12-6-8-18(32-12)17(25)7-9-19(26)30-13(2)20(27)23-21-22-16(11-31-21)14-4-3-5-15(10-14)24(28)29/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,22,23,27).
What are the key properties of [1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[1-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 473.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 46811523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).