3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol

C16H11Br2NO3S — CID 135453484

IUPAC3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol
SMILESCOc1cccc(-c2cnc(-c3cc(Br)c(O)c(O)c3Br)s2)c1
InChIInChI=1S/C16H11Br2NO3S/c1-22-9-4-2-3-8(5-9)12-7-19-16(23-12)10-6-11(17)14(20)15(21)13(10)18/h2-7,20-21H,1H3
InChIKeyNEDZRBMUCWXBGI-UHFFFAOYSA-N
MW457.14 g/mol
LogP5.42
Rot. Bonds3

About 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol

3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol (PubChem CID 135453484) has the molecular formula C16H11Br2NO3S and a molecular weight of 457.14 g/mol. Its IUPAC name is 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol.

Molecular Properties

Compound Name3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol
PubChem CID135453484
Molecular FormulaC16H11Br2NO3S
Molecular Weight457.14 g/mol
Exact Mass454.88
IUPAC Name3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol
SMILESCOc1cccc(-c2cnc(-c3cc(Br)c(O)c(O)c3Br)s2)c1
InChIInChI=1S/C16H11Br2NO3S/c1-22-9-4-2-3-8(5-9)12-7-19-16(23-12)10-6-11(17)14(20)15(21)13(10)18/h2-7,20-21H,1H3
InChIKeyNEDZRBMUCWXBGI-UHFFFAOYSA-N
XLogP5.42
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.14
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-(3-methoxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 46785031
2-chloro-5-(3-methoxyphenyl)-1,3-thiazole
CID 117259772
1-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 46785061
N-[1-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62651552
cyclopenta-1,4-dien-1-yl-[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methanol
CID 91928076
4-bromo-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 102158832
N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]cyclopentanamine
CID 53272487
N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-phenylmethanamine
CID 53272362
2-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-(3-methoxyphenyl)-1,3-thiazole
CID 46246000
5-(chloromethyl)-2-(3-methoxyphenyl)-1,3-thiazole;hydrochloride
CID 54759132
5-(4-methoxyphenyl)-2-pyridin-4-yl-1,3-thiazole
CID 14531637
4-(3-bromophenyl)-2-[5-(3-bromophenyl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 51045264

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol?
The IUPAC name of 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol (CID 135453484) is 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol.
What is the SMILES notation for 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol?
The canonical SMILES for 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol is COc1cccc(-c2cnc(-c3cc(Br)c(O)c(O)c3Br)s2)c1.
What is the InChIKey of 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol?
The InChIKey is NEDZRBMUCWXBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO3S/c1-22-9-4-2-3-8(5-9)12-7-19-16(23-12)10-6-11(17)14(20)15(21)13(10)18/h2-7,20-21H,1H3.
What are the key properties of 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol?
3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol has a molecular weight of 457.14 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4-[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]benzene-1,2-diol is sourced from PubChem (CID 135453484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).