2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid

C10H8BrNO3S — CID 135871159

IUPAC2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)C1CN=C(c2ccc(Br)cc2O)S1
InChIInChI=1S/C10H8BrNO3S/c11-5-1-2-6(7(13)3-5)9-12-4-8(16-9)10(14)15/h1-3,8,13H,4H2,(H,14,15)
InChIKeyGRQXKLGNDWQFIE-UHFFFAOYSA-N
MW302.15 g/mol
LogP2.10
Rot. Bonds2

About 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid

2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid (PubChem CID 135871159) has the molecular formula C10H8BrNO3S and a molecular weight of 302.15 g/mol. Its IUPAC name is 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid
PubChem CID135871159
Molecular FormulaC10H8BrNO3S
Molecular Weight302.15 g/mol
Exact Mass300.94
IUPAC Name2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)C1CN=C(c2ccc(Br)cc2O)S1
InChIInChI=1S/C10H8BrNO3S/c11-5-1-2-6(7(13)3-5)9-12-4-8(16-9)10(14)15/h1-3,8,13H,4H2,(H,14,15)
InChIKeyGRQXKLGNDWQFIE-UHFFFAOYSA-N
XLogP2.10
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135404232
4,5-Dihydro-2-(2-hydroxyphenyl)-4-thiazolecarboxylic acid
CID 98430
(4S)-2-(2-Hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135482070
2-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 135452015
2-(2-Hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 135871156
2-[2-(2-Hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]acetic acid
CID 136018166
(5S)-2-(2-hydroxyphenyl)-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 136330700
2-(5-Bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid
CID 136412503
Methyl 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 136412556
5-Bromo-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 136493673
4-Bromo-2-(4,5-dihydro-1,3-thiazol-2-yl)phenol
CID 136870970
2-(2-Hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 3450410

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid (CID 135871159) is 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid is O=C(O)C1CN=C(c2ccc(Br)cc2O)S1.
What is the InChIKey of 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid?
The InChIKey is GRQXKLGNDWQFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3S/c11-5-1-2-6(7(13)3-5)9-12-4-8(16-9)10(14)15/h1-3,8,13H,4H2,(H,14,15).
What are the key properties of 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid?
2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid has a molecular weight of 302.15 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 135871159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).