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

C18H12Br2NO3S- — CID 59786259

IUPAC2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1csc(Cc2cc(Br)ccc2OCc2ccc(Br)cc2)n1
InChIInChI=1S/C18H13Br2NO3S/c19-13-3-1-11(2-4-13)9-24-16-6-5-14(20)7-12(16)8-17-21-15(10-25-17)18(22)23/h1-7,10H,8-9H2,(H,22,23)/p-1
InChIKeyHUPCRGXMTHRAMG-UHFFFAOYSA-M
MW482.17 g/mol
LogP4.20
Rot. Bonds6

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

2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 59786259) has the molecular formula C18H12Br2NO3S- and a molecular weight of 482.17 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID59786259
Molecular FormulaC18H12Br2NO3S-
Molecular Weight482.17 g/mol
Exact Mass479.89
IUPAC Name2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1csc(Cc2cc(Br)ccc2OCc2ccc(Br)cc2)n1
InChIInChI=1S/C18H13Br2NO3S/c19-13-3-1-11(2-4-13)9-24-16-6-5-14(20)7-12(16)8-17-21-15(10-25-17)18(22)23/h1-7,10H,8-9H2,(H,22,23)/p-1
InChIKeyHUPCRGXMTHRAMG-UHFFFAOYSA-M
XLogP4.20
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.17
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 59786310
2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11979192
2-[[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527335
2-[[2-[(2-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527332
2-[[2-[(2,4-difluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylate
CID 140527337
methyl 2-[(4-bromophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 53407511
ethyl 2-[(5-bromo-2-hydroxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 59786224
N-(benzenesulfonyl)-2-[(5-chloro-2-phenylmethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 59786292
[4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]phenyl]methanol
CID 112630832
2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1H-imidazole
CID 70637450
N-(benzenesulfonyl)-2-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 11978486
4-[(4-bromo-2-ethylphenoxy)methyl]benzoic acid
CID 20984290

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate (CID 59786259) is 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate is O=C([O-])c1csc(Cc2cc(Br)ccc2OCc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HUPCRGXMTHRAMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13Br2NO3S/c19-13-3-1-11(2-4-13)9-24-16-6-5-14(20)7-12(16)8-17-21-15(10-25-17)18(22)23/h1-7,10H,8-9H2,(H,22,23)/p-1.
What are the key properties of 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate?
2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 482.17 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59786259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).