methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate

C13H13N3O5S2 — CID 39861097

IUPACmethyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cnc(NC(C)=O)s2)c1
InChIInChI=1S/C13H13N3O5S2/c1-8(17)15-13-14-7-11(22-13)23(19,20)16-10-5-3-4-9(6-10)12(18)21-2/h3-7,16H,1-2H3,(H,14,15,17)
InChIKeyBMNVESPNYBVFER-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.69
Rot. Bonds5

About methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate

methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate (PubChem CID 39861097) has the molecular formula C13H13N3O5S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate
PubChem CID39861097
Molecular FormulaC13H13N3O5S2
Molecular Weight355.40 g/mol
Exact Mass355.03
IUPAC Namemethyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1cccc(NS(=O)(=O)c2cnc(NC(C)=O)s2)c1
InChIInChI=1S/C13H13N3O5S2/c1-8(17)15-13-14-7-11(22-13)23(19,20)16-10-5-3-4-9(6-10)12(18)21-2/h3-7,16H,1-2H3,(H,14,15,17)
InChIKeyBMNVESPNYBVFER-UHFFFAOYSA-N
XLogP1.69
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate (CID 39861097) is methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate is COC(=O)c1cccc(NS(=O)(=O)c2cnc(NC(C)=O)s2)c1.
What is the InChIKey of methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate?
The InChIKey is BMNVESPNYBVFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S2/c1-8(17)15-13-14-7-11(22-13)23(19,20)16-10-5-3-4-9(6-10)12(18)21-2/h3-7,16H,1-2H3,(H,14,15,17).
What are the key properties of methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate?
methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate has a molecular weight of 355.40 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-acetamido-1,3-thiazol-5-yl)sulfonylamino]benzoate is sourced from PubChem (CID 39861097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).