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

C13H13N3O6S2 — CID 3105419

IUPACethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N3O6S2/c1-2-22-12(17)6-9-8-23-13(14-9)15-24(20,21)11-5-3-4-10(7-11)16(18)19/h3-5,7-8H,2,6H2,1H3,(H,14,15)
InChIKeyGIDZENNFVLMYKK-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.96
Rot. Bonds7

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

ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 3105419) has the molecular formula C13H13N3O6S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
PubChem CID3105419
Molecular FormulaC13H13N3O6S2
Molecular Weight371.40 g/mol
Exact Mass371.02
IUPAC Nameethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H13N3O6S2/c1-2-22-12(17)6-9-8-23-13(14-9)15-24(20,21)11-5-3-4-10(7-11)16(18)19/h3-5,7-8H,2,6H2,1H3,(H,14,15)
InChIKeyGIDZENNFVLMYKK-UHFFFAOYSA-N
XLogP1.96
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.96
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-[(3-nitrophenyl)sulfonylamino]-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

Ethyl (2-{[(4-fluorophenyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate
CID 717529
Ethyl (2-{[(4-nitrophenyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate
CID 1931972
2-[2-[(4-Acetamidophenyl)sulfonylamino]-4-thiazolyl]acetic acid ethyl ester
CID 3145079
Benzenesulfonamide, N-(4-methyl-2-thiazolyl)-3-nitro-
CID 3132915
Ethyl {2-[(phenylsulfonyl)amino]-1,3-thiazol-4-yl}acetate
CID 717505
Ethyl [2-({[4-(methylthio)phenyl]sulfonyl}amino)-1,3-thiazol-4-yl]acetate
CID 1250173
2-[[(4-Aminophenyl)sulfonyl]amino]-4-thiazoleacetic acid
CID 52988121
Ethyl 2-[2-(2-nitroanilino)thiazol-4-yl]acetate
CID 365883
Ethyl (2-{[(3-fluorophenyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate
CID 10154542
Ethyl 2-[2-[[2-(2-fluoro-4-nitrophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 91648595
Ethyl (2-{[(2-nitrophenyl)sulfonyl]amino}-1,3-thiazol-4-yl)acetate
CID 4478930
Ethyl [2-({[4-(methylsulfonyl)phenyl]sulfonyl}amino)-1,3-thiazol-4-yl]acetate
CID 10135859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate (CID 3105419) is ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
The InChIKey is GIDZENNFVLMYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S2/c1-2-22-12(17)6-9-8-23-13(14-9)15-24(20,21)11-5-3-4-10(7-11)16(18)19/h3-5,7-8H,2,6H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 371.40 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-nitrophenyl)sulfonylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 3105419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).