methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate

C9H9N3O4S3 — CID 113451668

IUPACmethyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)NCc1cncs1
InChIInChI=1S/C9H9N3O4S3/c1-16-8(13)7-9(18-5-11-7)19(14,15)12-3-6-2-10-4-17-6/h2,4-5,12H,3H2,1H3
InChIKeyDQUPFCROQZOGQS-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.86
Rot. Bonds5

About methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate

methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate (PubChem CID 113451668) has the molecular formula C9H9N3O4S3 and a molecular weight of 319.39 g/mol. Its IUPAC name is methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate
PubChem CID113451668
Molecular FormulaC9H9N3O4S3
Molecular Weight319.39 g/mol
Exact Mass318.98
IUPAC Namemethyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)NCc1cncs1
InChIInChI=1S/C9H9N3O4S3/c1-16-8(13)7-9(18-5-11-7)19(14,15)12-3-6-2-10-4-17-6/h2,4-5,12H,3H2,1H3
InChIKeyDQUPFCROQZOGQS-UHFFFAOYSA-N
XLogP0.86
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 5-[(1-methylpyrazol-4-yl)methylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 104178305
Methyl 5-[(5-methyl-1,3-thiazol-2-yl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 104254327
Methyl 5-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]-1,3-thiazole-4-carboxylate
CID 104255002
5-[Methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 104255003
Methyl 5-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 104255139
5-[(2-Methyl-1,3-thiazol-5-yl)methylsulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 104255140
Methyl 5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 104255141
Methyl 5-[(5-methylpyrazin-2-yl)methylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 104255438
Methyl 5-[2-(4-methyl-1,3-thiazol-2-yl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 104255497
Methyl 5-[2-(1,3-thiazol-2-yl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 104255499
Methyl 5-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 104255506
Methyl 5-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]-1,3-thiazole-4-carboxylate
CID 104255571

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate (CID 113451668) is methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S(=O)(=O)NCc1cncs1.
What is the InChIKey of methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DQUPFCROQZOGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S3/c1-16-8(13)7-9(18-5-11-7)19(14,15)12-3-6-2-10-4-17-6/h2,4-5,12H,3H2,1H3.
What are the key properties of methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate?
methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate has a molecular weight of 319.39 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113451668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).