[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

C18H15N5O5S — CID 55817948

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O5S/c1-10-14(29-17(21-10)15-19-7-4-8-20-15)18(25)28-11(2)16(24)22-12-5-3-6-13(9-12)23(26)27/h3-9,11H,1-2H3,(H,22,24)
InChIKeyOGWYKWQEKXKLRN-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.00
Rot. Bonds6

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 55817948) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID55817948
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ncccn2)sc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N5O5S/c1-10-14(29-17(21-10)15-19-7-4-8-20-15)18(25)28-11(2)16(24)22-12-5-3-6-13(9-12)23(26)27/h3-9,11H,1-2H3,(H,22,24)
InChIKeyOGWYKWQEKXKLRN-UHFFFAOYSA-N
XLogP3.00
TPSA137.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.00
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'}

Analyze [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4686427
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137688
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 46825916
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 2521766
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 46608619
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 5072719
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitro-1-benzothiophene-2-carboxylate
CID 46806818

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate (CID 55817948) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ncccn2)sc1C(=O)OC(C)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is OGWYKWQEKXKLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S/c1-10-14(29-17(21-10)15-19-7-4-8-20-15)18(25)28-11(2)16(24)22-12-5-3-6-13(9-12)23(26)27/h3-9,11H,1-2H3,(H,22,24).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55817948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).