methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate

C12H13N3O4S2 — CID 102931258

IUPACmethyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCc1cscn1
InChIInChI=1S/C12H13N3O4S2/c1-19-12(16)10-3-2-8(13)4-11(10)21(17,18)15-5-9-6-20-7-14-9/h2-4,6-7,15H,5,13H2,1H3
InChIKeyMCSXQYWZFTVFNN-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.99
Rot. Bonds5

About methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate

methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate (PubChem CID 102931258) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate
PubChem CID102931258
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Namemethyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(N)cc1S(=O)(=O)NCc1cscn1
InChIInChI=1S/C12H13N3O4S2/c1-19-12(16)10-3-2-8(13)4-11(10)21(17,18)15-5-9-6-20-7-14-9/h2-4,6-7,15H,5,13H2,1H3
InChIKeyMCSXQYWZFTVFNN-UHFFFAOYSA-N
XLogP0.99
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-methoxy-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 63829495
methyl 4-amino-2-(2-methylpropylsulfamoyl)benzoate
CID 102930746
methyl 4-amino-2-(2-hydroxyethylsulfamoyl)benzoate
CID 102930876
methyl 4-amino-2-(2-sulfamoylethylsulfamoyl)benzoate
CID 102930963
5-amino-2-fluoro-3-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 80645779
methyl 2-(2-acetamidoethylsulfamoyl)-4-aminobenzoate
CID 102930965
methyl 4-amino-2-[(4-amino-4-oxobutyl)sulfamoyl]benzoate
CID 102931018
methyl 4-amino-2-(2-methylsulfinylpropylsulfamoyl)benzoate
CID 102931650
methyl 4-amino-2-[(2-methyl-2-methylsulfanylpropyl)sulfamoyl]benzoate
CID 102931641
5-methyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 55260464
methyl 4-amino-2-[(3-methoxy-2-methylpropyl)sulfamoyl]benzoate
CID 102931175
5-amino-2-methoxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 63830021

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate (CID 102931258) is methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(N)cc1S(=O)(=O)NCc1cscn1.
What is the InChIKey of methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate?
The InChIKey is MCSXQYWZFTVFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-19-12(16)10-3-2-8(13)4-11(10)21(17,18)15-5-9-6-20-7-14-9/h2-4,6-7,15H,5,13H2,1H3.
What are the key properties of methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate?
methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate has a molecular weight of 327.39 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(1,3-thiazol-4-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 102931258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).