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

C15H14FN3O5S2 — CID 91648595

IUPACethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C15H14FN3O5S2/c1-2-24-14(21)5-9-7-26-15(17-9)18-13(20)8-25-12-4-3-10(19(22)23)6-11(12)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,20)
InChIKeyNOEHHTGQCBIYMN-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.03
Rot. Bonds8

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

ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 91648595) has the molecular formula C15H14FN3O5S2 and a molecular weight of 399.43 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID91648595
Molecular FormulaC15H14FN3O5S2
Molecular Weight399.43 g/mol
Exact Mass399.04
IUPAC Nameethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C15H14FN3O5S2/c1-2-24-14(21)5-9-7-26-15(17-9)18-13(20)8-25-12-4-3-10(19(22)23)6-11(12)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,20)
InChIKeyNOEHHTGQCBIYMN-UHFFFAOYSA-N
XLogP3.03
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.03
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'}

Analyze ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Thiazoleacetic acid, 2-[[[(4-fluorophenyl)amino]carbonyl]amino]-, ethyl ester
CID 2813998
[2-(3-Nitro-benzenesulfonylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 3105419
Ethyl (2-{[(4-nitrophenyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate
CID 1931972
Ethyl 2-{2-[(anilinocarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 728643
Ethyl (2-{[(4-nitrophenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 882136
Methyl 2-[2-(phenylamino)-1,3-thiazol-4-yl]acetate
CID 1528685
Ethyl (2-{[(2-nitrophenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 885016
Ethyl (2-{[2-(4-nitrophenyl)propanoyl]amino}-1,3-thiazol-4-yl)acetate
CID 2943844
Ethyl 2-[2-[[2-[ethyl(phenyl)carbamothioyl]sulfanylacetyl]amino]thiazol-4-yl]acetate
CID 504131
Ethyl 2-(2-(2-(2-((4-fluorophenyl)amino)thiazol-4-yl)acetamido)thiazol-4-yl)acetate
CID 30859991
(E)-ethyl 2-(2-(3-(4-nitrophenyl)acrylamido)thiazol-4-yl)acetate
CID 6263705
Ethyl 2-[2-(2-nitroanilino)thiazol-4-yl]acetate
CID 365883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 91648595) is ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2ccc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is NOEHHTGQCBIYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O5S2/c1-2-24-14(21)5-9-7-26-15(17-9)18-13(20)8-25-12-4-3-10(19(22)23)6-11(12)16/h3-4,6-7H,2,5,8H2,1H3,(H,17,18,20).
What are the key properties of ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 399.43 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 91648595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).