5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid

C11H8BrNO2S — CID 57279552

IUPAC5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1-c1ccc(CBr)cc1
InChIInChI=1S/C11H8BrNO2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10/h1-4,6H,5H2,(H,14,15)
InChIKeyITZUSBOTZYTMKQ-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.40
Rot. Bonds3

About 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid

5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 57279552) has the molecular formula C11H8BrNO2S and a molecular weight of 298.16 g/mol. Its IUPAC name is 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID57279552
Molecular FormulaC11H8BrNO2S
Molecular Weight298.16 g/mol
Exact Mass296.95
IUPAC Name5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1-c1ccc(CBr)cc1
InChIInChI=1S/C11H8BrNO2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10/h1-4,6H,5H2,(H,14,15)
InChIKeyITZUSBOTZYTMKQ-UHFFFAOYSA-N
XLogP3.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(4-cyanophenyl)-1,3-thiazole-4-carboxylic acid
CID 168950758
5-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxylic acid
CID 106510431
5-(3-chloro-4-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510457
5-(2,6-dimethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 106510392
2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethylcarbamic acid
CID 19768577
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
5-(2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
CID 53271819
5-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1,3-thiazole-4-carboxylic acid
CID 106510423
N',N'-diethyl-5-phenyl-1,3-thiazole-4-carbohydrazide
CID 174643362
N-[2-[[5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 19768576
4-(bromomethyl)-1,3-thiazole-5-carboxylic acid
CID 19885539
2-[4-(bromomethyl)phenyl]-1,3,4-thiadiazole
CID 86094021

Frequently Asked Questions

What is the IUPAC name of 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid (CID 57279552) is 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1-c1ccc(CBr)cc1.
What is the InChIKey of 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ITZUSBOTZYTMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2S/c12-5-7-1-3-8(4-2-7)10-9(11(14)15)13-6-16-10/h1-4,6H,5H2,(H,14,15).
What are the key properties of 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid?
5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.16 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(bromomethyl)phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 57279552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).