methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate

C19H17BrN2O4S2 — CID 166333497

IUPACmethyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cccc(CNS(=O)(=O)c3cc(C)cc(Br)c3)c2)n1
InChIInChI=1S/C19H17BrN2O4S2/c1-12-6-15(20)9-16(7-12)28(24,25)21-10-13-4-3-5-14(8-13)18-22-17(11-27-18)19(23)26-2/h3-9,11,21H,10H2,1-2H3
InChIKeyXTGAWJGGRQAISE-UHFFFAOYSA-N
MW481.39 g/mol
LogP4.15
Rot. Bonds6

About methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate

methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate (PubChem CID 166333497) has the molecular formula C19H17BrN2O4S2 and a molecular weight of 481.39 g/mol. Its IUPAC name is methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate
PubChem CID166333497
Molecular FormulaC19H17BrN2O4S2
Molecular Weight481.39 g/mol
Exact Mass479.98
IUPAC Namemethyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2cccc(CNS(=O)(=O)c3cc(C)cc(Br)c3)c2)n1
InChIInChI=1S/C19H17BrN2O4S2/c1-12-6-15(20)9-16(7-12)28(24,25)21-10-13-4-3-5-14(8-13)18-22-17(11-27-18)19(23)26-2/h3-9,11,21H,10H2,1-2H3
InChIKeyXTGAWJGGRQAISE-UHFFFAOYSA-N
XLogP4.15
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 54774062
3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122011600
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
methyl 2-(3-propoxyphenyl)-1,3-thiazole-4-carboxylate
CID 113306348
methyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 103372618
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]methanesulfonamide
CID 108782467
methyl 2-(6-bromo-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 169498453
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
1-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone
CID 64543607
methyl 3-[[(4-phenylphenyl)sulfonylamino]methyl]benzoate
CID 68822710
2-(3-chlorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 55716938
4-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(3-methoxyphenyl)methyl]thiophene-2-sulfonamide
CID 53133541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate (CID 166333497) is methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2cccc(CNS(=O)(=O)c3cc(C)cc(Br)c3)c2)n1.
What is the InChIKey of methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XTGAWJGGRQAISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4S2/c1-12-6-15(20)9-16(7-12)28(24,25)21-10-13-4-3-5-14(8-13)18-22-17(11-27-18)19(23)26-2/h3-9,11,21H,10H2,1-2H3.
What are the key properties of methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate?
methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate has a molecular weight of 481.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(3-bromo-5-methylphenyl)sulfonylamino]methyl]phenyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166333497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).