ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate

C16H17N3O5S — CID 2943844

IUPACethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H17N3O5S/c1-3-24-14(20)8-12-9-25-16(17-12)18-15(21)10(2)11-4-6-13(7-5-11)19(22)23/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,21)
InChIKeyAKFNMVRSIPUPFJ-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.90
Rot. Bonds7

About ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 2943844) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
PubChem CID2943844
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Nameethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H17N3O5S/c1-3-24-14(20)8-12-9-25-16(17-12)18-15(21)10(2)11-4-6-13(7-5-11)19(22)23/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,21)
InChIKeyAKFNMVRSIPUPFJ-UHFFFAOYSA-N
XLogP2.90
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.90
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate (CID 2943844) is ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(C)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is AKFNMVRSIPUPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-3-24-14(20)8-12-9-25-16(17-12)18-15(21)10(2)11-4-6-13(7-5-11)19(22)23/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,21).
What are the key properties of ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 363.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-nitrophenyl)propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 2943844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).