2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid

C17H12BrNO2S2 — CID 20983916

IUPAC2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H12BrNO2S2/c18-12-7-5-11(6-8-12)14-9-23-16(19-14)10-22-15-4-2-1-3-13(15)17(20)21/h1-9H,10H2,(H,20,21)
InChIKeyFREMCHJIUHOXSU-UHFFFAOYSA-N
MW406.33 g/mol
LogP5.56
Rot. Bonds5

About 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid (PubChem CID 20983916) has the molecular formula C17H12BrNO2S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
PubChem CID20983916
Molecular FormulaC17H12BrNO2S2
Molecular Weight406.33 g/mol
Exact Mass404.95
IUPAC Name2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C17H12BrNO2S2/c18-12-7-5-11(6-8-12)14-9-23-16(19-14)10-22-15-4-2-1-3-13(15)17(20)21/h1-9H,10H2,(H,20,21)
InChIKeyFREMCHJIUHOXSU-UHFFFAOYSA-N
XLogP5.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.33
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
CID 20983920
4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79831568
2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 2213605
4-(4-bromophenyl)-2-(2-phenylethyl)-1,3-thiazole
CID 79839439
2-[(5-bromo-2-pyridinyl)methylsulfanyl]benzoic acid
CID 104795999
4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66153900
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]sulfanyl]-1-phenylethanone
CID 3406773
4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 65140990
(2S)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-phenylbutanamide
CID 1291176
2-[[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713038
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 66052850

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid (CID 20983916) is 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid?
The InChIKey is FREMCHJIUHOXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO2S2/c18-12-7-5-11(6-8-12)14-9-23-16(19-14)10-22-15-4-2-1-3-13(15)17(20)21/h1-9H,10H2,(H,20,21).
What are the key properties of 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid?
2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid has a molecular weight of 406.33 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 20983916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).