[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

C19H15ClN4O5S — CID 43029588

IUPAC[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESCC(OC(=O)Cc1csc(-c2ccccn2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H15ClN4O5S/c1-11(18(26)23-15-6-5-13(24(27)28)9-14(15)20)29-17(25)8-12-10-30-19(22-12)16-4-2-3-7-21-16/h2-7,9-11H,8H2,1H3,(H,23,26)
InChIKeyJKHXYQQGBJRZRV-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.88
Rot. Bonds7

About [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 43029588) has the molecular formula C19H15ClN4O5S and a molecular weight of 446.87 g/mol. Its IUPAC name is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID43029588
Molecular FormulaC19H15ClN4O5S
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC Name[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESCC(OC(=O)Cc1csc(-c2ccccn2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H15ClN4O5S/c1-11(18(26)23-15-6-5-13(24(27)28)9-14(15)20)29-17(25)8-12-10-30-19(22-12)16-4-2-3-7-21-16/h2-7,9-11H,8H2,1H3,(H,23,26)
InChIKeyJKHXYQQGBJRZRV-UHFFFAOYSA-N
XLogP3.88
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.88
H-Bond Donors ≤ 51
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-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 46815957
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 27974245
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 23853914
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7796553
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 4680282
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 16958607
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 42044882
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 3964783
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 41380552
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55380153
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135414705

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (CID 43029588) is [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is CC(OC(=O)Cc1csc(-c2ccccn2)n1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is JKHXYQQGBJRZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5S/c1-11(18(26)23-15-6-5-13(24(27)28)9-14(15)20)29-17(25)8-12-10-30-19(22-12)16-4-2-3-7-21-16/h2-7,9-11H,8H2,1H3,(H,23,26).
What are the key properties of [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 446.87 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 43029588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).