methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate

C11H10BrN3O4S2 — CID 104952560

IUPACmethyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)Nc1cnc(Br)c(C)c1
InChIInChI=1S/C11H10BrN3O4S2/c1-6-3-7(4-13-9(6)12)15-21(17,18)11-8(10(16)19-2)14-5-20-11/h3-5,15H,1-2H3
InChIKeyYLICEWSNDYGJMO-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.20
Rot. Bonds4

About methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate

methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate (PubChem CID 104952560) has the molecular formula C11H10BrN3O4S2 and a molecular weight of 392.26 g/mol. Its IUPAC name is methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate
PubChem CID104952560
Molecular FormulaC11H10BrN3O4S2
Molecular Weight392.26 g/mol
Exact Mass390.93
IUPAC Namemethyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)Nc1cnc(Br)c(C)c1
InChIInChI=1S/C11H10BrN3O4S2/c1-6-3-7(4-13-9(6)12)15-21(17,18)11-8(10(16)19-2)14-5-20-11/h3-5,15H,1-2H3
InChIKeyYLICEWSNDYGJMO-UHFFFAOYSA-N
XLogP2.20
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 107624866
methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 113451668
methyl 5-[(3-methoxy-3-oxopropyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 113391949
methyl 5-[1-(5-methyl-1,3-oxazol-2-yl)ethylsulfamoyl]-1,3-thiazole-4-carboxylate
CID 104773168
methyl 5-(thiolan-3-ylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 113451646
methyl 5-bromo-1,3-thiazole-4-carboxylate
CID 40787018
methyl 5-[[(2R)-2-(ethylamino)propyl]sulfamoyl]-1,3-thiazole-4-carboxylate;hydrochloride
CID 120875849
methyl 5-(6-hydroxyhexylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 104773163
methyl 5-(2-methylsulfinylethylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 113451632
methyl 5-[(3-methoxycyclobutyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 113451667
5-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 104722427

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate (CID 104952560) is methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S(=O)(=O)Nc1cnc(Br)c(C)c1.
What is the InChIKey of methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YLICEWSNDYGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O4S2/c1-6-3-7(4-13-9(6)12)15-21(17,18)11-8(10(16)19-2)14-5-20-11/h3-5,15H,1-2H3.
What are the key properties of methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate?
methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 392.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 104952560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).