[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C14H11N3O5S — CID 6055491

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N3O5S/c18-11(16-14-15-8-12(23-14)17(20)21)9-22-13(19)7-6-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16,18)/b7-6+
InChIKeyMZZAMCKQWXDLFN-VOTSOKGWSA-N
MW333.33 g/mol
LogP2.25
Rot. Bonds6

About [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 6055491) has the molecular formula C14H11N3O5S and a molecular weight of 333.33 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID6055491
Molecular FormulaC14H11N3O5S
Molecular Weight333.33 g/mol
Exact Mass333.04
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N3O5S/c18-11(16-14-15-8-12(23-14)17(20)21)9-22-13(19)7-6-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16,18)/b7-6+
InChIKeyMZZAMCKQWXDLFN-VOTSOKGWSA-N
XLogP2.25
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2412653
N-(5-nitro-1,3-thiazol-2-yl)-2-(4-phenoxyphenoxy)acetamide
CID 127050758
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 23883666
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(5-phenyltetrazol-2-yl)acetate
CID 4314898
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
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 23824251
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 23883710
hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium
CID 153438146
N-(5-nitro-1,3-thiazol-2-yl)-4-(phenylsulfamoyl)butanamide
CID 175100933
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 5025712

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 6055491) is [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is MZZAMCKQWXDLFN-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H11N3O5S/c18-11(16-14-15-8-12(23-14)17(20)21)9-22-13(19)7-6-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16,18)/b7-6+.
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 333.33 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6055491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).