2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid

C15H12BrNO7S — CID 123917694

IUPAC2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid
SMILESCOc1ccc(-c2nsc(CC(C(=O)O)(C(=O)O)C(=O)O)c2Br)cc1
InChIInChI=1S/C15H12BrNO7S/c1-24-8-4-2-7(3-5-8)11-10(16)9(25-17-11)6-15(12(18)19,13(20)21)14(22)23/h2-5H,6H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyMSYQZYSCFGZOMM-UHFFFAOYSA-N
MW430.23 g/mol
LogP2.36
Rot. Bonds7

About 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid

2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid (PubChem CID 123917694) has the molecular formula C15H12BrNO7S and a molecular weight of 430.23 g/mol. Its IUPAC name is 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid
PubChem CID123917694
Molecular FormulaC15H12BrNO7S
Molecular Weight430.23 g/mol
Exact Mass428.95
IUPAC Name2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid
SMILESCOc1ccc(-c2nsc(CC(C(=O)O)(C(=O)O)C(=O)O)c2Br)cc1
InChIInChI=1S/C15H12BrNO7S/c1-24-8-4-2-7(3-5-8)11-10(16)9(25-17-11)6-15(12(18)19,13(20)21)14(22)23/h2-5H,6H2,1H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyMSYQZYSCFGZOMM-UHFFFAOYSA-N
XLogP2.36
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenyl)thiadiazole-5-carboxylic acid
CID 28948361
3-(4-hydroxyphenyl)-5-methyl-1,2-thiazole-4-carboxylic acid;3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxylic acid
CID 159115802
(4-methoxyphenyl)-[3-phenyl-5-(trifluoromethyl)-1,2-thiazol-4-yl]methanone
CID 162692086
4-amino-3-(4-methoxyphenyl)-N-propyl-1,2-thiazole-5-carboxamide
CID 52906119
2-ethyl-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226862
6-[3-(4-methoxyphenyl)-5-(2,2,2-trifluoroethyl)-1,2-thiazol-4-yl]-2,2-dimethyl-1,3-dioxin-4-one
CID 175207154
methyl 5-bromo-3-phenyl-1,2-thiazole-4-carboxylate
CID 121006068
3-[4-bromo-3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-2-fluoropropanoic acid
CID 87260755
4-amino-N-butyl-3-(4-methoxyphenyl)-1,2-thiazole-5-carboxamide
CID 52906123
[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-phenylmethanone
CID 58659891
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid?
The IUPAC name of 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid (CID 123917694) is 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid is COc1ccc(-c2nsc(CC(C(=O)O)(C(=O)O)C(=O)O)c2Br)cc1.
What is the InChIKey of 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid?
The InChIKey is MSYQZYSCFGZOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO7S/c1-24-8-4-2-7(3-5-8)11-10(16)9(25-17-11)6-15(12(18)19,13(20)21)14(22)23/h2-5H,6H2,1H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid?
2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid has a molecular weight of 430.23 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(4-methoxyphenyl)-1,2-thiazol-5-yl]ethane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 123917694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).