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

C11H10BrNO3S — CID 171374429

IUPAC2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(C2=NC(C(=O)O)CS2)ccc1Br
InChIInChI=1S/C11H10BrNO3S/c1-16-9-4-6(2-3-7(9)12)10-13-8(5-17-10)11(14)15/h2-4,8H,5H2,1H3,(H,14,15)
InChIKeyUNALLSKCIQUYLB-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.40
Rot. Bonds3

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

2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374429) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374429
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(C2=NC(C(=O)O)CS2)ccc1Br
InChIInChI=1S/C11H10BrNO3S/c1-16-9-4-6(2-3-7(9)12)10-13-8(5-17-10)11(14)15/h2-4,8H,5H2,1H3,(H,14,15)
InChIKeyUNALLSKCIQUYLB-UHFFFAOYSA-N
XLogP2.40
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259748
2-(2-bromo-5-chlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374415
(4S)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7032537
N-[4-[4-(3,4,5-trimethoxybenzoyl)-4,5-dihydro-1,3-thiazol-2-yl]phenyl]acetamide
CID 67120429
[2-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydro-1,3-thiazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 66779242
N-methoxy-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 64974725
5-(4-bromo-3-methoxyphenyl)-1-cyclopropylpyrrole-2-carboxylic acid
CID 107622885
ethane;(4R)-2-(7-methoxy-6H-cyclohepta[b]pyridin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 143350482
(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 142866364
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
1-[(4-bromo-3-methoxyphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 82860618

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374429) is 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is COc1cc(C2=NC(C(=O)O)CS2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is UNALLSKCIQUYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c1-16-9-4-6(2-3-7(9)12)10-13-8(5-17-10)11(14)15/h2-4,8H,5H2,1H3,(H,14,15).
What are the key properties of 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.18 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).