ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate

C15H17N3O5S2 — CID 2105719

IUPACethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)Cc2csc(C)n2)cc1
InChIInChI=1S/C15H17N3O5S2/c1-3-23-15(20)11-4-6-13(7-5-11)25(21,22)18-17-14(19)8-12-9-24-10(2)16-12/h4-7,9,18H,3,8H2,1-2H3,(H,17,19)
InChIKeyVANZNDBRINOSAU-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.18
Rot. Bonds7

About ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate

ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate (PubChem CID 2105719) has the molecular formula C15H17N3O5S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate
PubChem CID2105719
Molecular FormulaC15H17N3O5S2
Molecular Weight383.45 g/mol
Exact Mass383.06
IUPAC Nameethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)NNC(=O)Cc2csc(C)n2)cc1
InChIInChI=1S/C15H17N3O5S2/c1-3-23-15(20)11-4-6-13(7-5-11)25(21,22)18-17-14(19)8-12-9-24-10(2)16-12/h4-7,9,18H,3,8H2,1-2H3,(H,17,19)
InChIKeyVANZNDBRINOSAU-UHFFFAOYSA-N
XLogP1.18
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate (CID 2105719) is ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)NNC(=O)Cc2csc(C)n2)cc1.
What is the InChIKey of ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate?
The InChIKey is VANZNDBRINOSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S2/c1-3-23-15(20)11-4-6-13(7-5-11)25(21,22)18-17-14(19)8-12-9-24-10(2)16-12/h4-7,9,18H,3,8H2,1-2H3,(H,17,19).
What are the key properties of ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate?
ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate has a molecular weight of 383.45 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]sulfamoyl]benzoate is sourced from PubChem (CID 2105719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).