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

C15H15N3O5S — CID 885016

IUPACethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H15N3O5S/c1-2-23-14(20)8-11-9-24-15(16-11)17-13(19)7-10-5-3-4-6-12(10)18(21)22/h3-6,9H,2,7-8H2,1H3,(H,16,17,19)
InChIKeySGHMQVRRYDAYRX-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.34
Rot. Bonds7

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

ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 885016) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID885016
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Nameethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C15H15N3O5S/c1-2-23-14(20)8-11-9-24-15(16-11)17-13(19)7-10-5-3-4-6-12(10)18(21)22/h3-6,9H,2,7-8H2,1H3,(H,16,17,19)
InChIKeySGHMQVRRYDAYRX-UHFFFAOYSA-N
XLogP2.34
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.34
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-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 885016) is ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is SGHMQVRRYDAYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-2-23-14(20)8-11-9-24-15(16-11)17-13(19)7-10-5-3-4-6-12(10)18(21)22/h3-6,9H,2,7-8H2,1H3,(H,16,17,19).
What are the key properties of ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 349.37 g/mol, XLogP of 2.34, 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-(2-nitrophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 885016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).