[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

C14H14ClN3O6S — CID 55442805

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(COC(=O)CCN1CCSC1=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H14ClN3O6S/c15-10-7-9(18(22)23)1-2-11(10)16-12(19)8-24-13(20)3-4-17-5-6-25-14(17)21/h1-2,7H,3-6,8H2,(H,16,19)
InChIKeyPZWGKRYWHVIRIP-UHFFFAOYSA-N
MW387.80 g/mol
LogP2.29
Rot. Bonds7

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (PubChem CID 55442805) has the molecular formula C14H14ClN3O6S and a molecular weight of 387.80 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
PubChem CID55442805
Molecular FormulaC14H14ClN3O6S
Molecular Weight387.80 g/mol
Exact Mass387.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
SMILESO=C(COC(=O)CCN1CCSC1=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H14ClN3O6S/c15-10-7-9(18(22)23)1-2-11(10)16-12(19)8-24-13(20)3-4-17-5-6-25-14(17)21/h1-2,7H,3-6,8H2,(H,16,19)
InChIKeyPZWGKRYWHVIRIP-UHFFFAOYSA-N
XLogP2.29
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632016
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 46639453
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 7840698
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631839
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18226281
N-(4-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 47120394
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554173
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523956
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7797067
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 24982024

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate (CID 55442805) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is O=C(COC(=O)CCN1CCSC1=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
The InChIKey is PZWGKRYWHVIRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O6S/c15-10-7-9(18(22)23)1-2-11(10)16-12(19)8-24-13(20)3-4-17-5-6-25-14(17)21/h1-2,7H,3-6,8H2,(H,16,19).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate has a molecular weight of 387.80 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate is sourced from PubChem (CID 55442805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).