[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate

C11H9N3O5S2 — CID 23824251

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H9N3O5S2/c15-8(13-11-12-4-9(21-11)14(17)18)5-19-10(16)3-7-1-2-20-6-7/h1-2,4,6H,3,5H2,(H,12,13,15)
InChIKeyWEPTWPKSHAWZFI-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.84
Rot. Bonds6

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 23824251) has the molecular formula C11H9N3O5S2 and a molecular weight of 327.34 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID23824251
Molecular FormulaC11H9N3O5S2
Molecular Weight327.34 g/mol
Exact Mass327.00
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C11H9N3O5S2/c15-8(13-11-12-4-9(21-11)14(17)18)5-19-10(16)3-7-1-2-20-6-7/h1-2,4,6H,3,5H2,(H,12,13,15)
InChIKeyWEPTWPKSHAWZFI-UHFFFAOYSA-N
XLogP1.84
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.84
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-fluoro-5-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355473
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 23964601
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
CID 4314898
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 4551993
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 23847407
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 6055491
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 23883710
[2-(2,6-diethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2338102
N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
CID 127050758

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate (CID 23824251) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is WEPTWPKSHAWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S2/c15-8(13-11-12-4-9(21-11)14(17)18)5-19-10(16)3-7-1-2-20-6-7/h1-2,4,6H,3,5H2,(H,12,13,15).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 327.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 23824251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).