3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C10H14N2O5S2 — CID 76988878

IUPAC3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCOCCS(=O)(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C10H14N2O5S2/c1-2-17-5-6-19(15,16)12-10-11-7-8(18-10)3-4-9(13)14/h3-4,7H,2,5-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyQMILABJFNLNFMD-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.02
Rot. Bonds8

About 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76988878) has the molecular formula C10H14N2O5S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76988878
Molecular FormulaC10H14N2O5S2
Molecular Weight306.37 g/mol
Exact Mass306.03
IUPAC Name3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCOCCS(=O)(=O)Nc1ncc(C=CC(=O)O)s1
InChIInChI=1S/C10H14N2O5S2/c1-2-17-5-6-19(15,16)12-10-11-7-8(18-10)3-4-9(13)14/h3-4,7H,2,5-6H2,1H3,(H,11,12)(H,13,14)
InChIKeyQMILABJFNLNFMD-UHFFFAOYSA-N
XLogP1.02
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76988878) is 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is CCOCCS(=O)(=O)Nc1ncc(C=CC(=O)O)s1.
What is the InChIKey of 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is QMILABJFNLNFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S2/c1-2-17-5-6-19(15,16)12-10-11-7-8(18-10)3-4-9(13)14/h3-4,7H,2,5-6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 306.37 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyethylsulfonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76988878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).