2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid

C10H14N2O6S2 — CID 66380108

IUPAC2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)CCS(=O)(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H14N2O6S2/c1-2-18-9(13)3-4-20(16,17)11-5-8-12-7(6-19-8)10(14)15/h6,11H,2-5H2,1H3,(H,14,15)
InChIKeyMBHVMKCKAYRDKC-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.21
Rot. Bonds8

About 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380108) has the molecular formula C10H14N2O6S2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380108
Molecular FormulaC10H14N2O6S2
Molecular Weight322.36 g/mol
Exact Mass322.03
IUPAC Name2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)CCS(=O)(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H14N2O6S2/c1-2-18-9(13)3-4-20(16,17)11-5-8-12-7(6-19-8)10(14)15/h6,11H,2-5H2,1H3,(H,14,15)
InChIKeyMBHVMKCKAYRDKC-UHFFFAOYSA-N
XLogP0.21
TPSA122.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(propylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374878
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[(cyclopropylsulfamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 114533520
2-[(cyclopentylsulfonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 105360892
2-[[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380496
2-[2-(propylsulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114806546
2-[2-(methylsulfonylmethylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82840390
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
ethyl 3-(1H-benzimidazol-2-ylmethylsulfamoyl)propanoate
CID 78991615
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380108) is 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid is CCOC(=O)CCS(=O)(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MBHVMKCKAYRDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S2/c1-2-18-9(13)3-4-20(16,17)11-5-8-12-7(6-19-8)10(14)15/h6,11H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxy-3-oxopropyl)sulfonylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).