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

C10H8BrNO2S — CID 84813495

IUPAC2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc(Br)c2)=N1
InChIInChI=1S/C10H8BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8H,5H2,(H,13,14)
InChIKeyKSLZNQHRLOCPFO-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.40
Rot. Bonds2

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

2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 84813495) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID84813495
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Name2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cccc(Br)c2)=N1
InChIInChI=1S/C10H8BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8H,5H2,(H,13,14)
InChIKeyKSLZNQHRLOCPFO-UHFFFAOYSA-N
XLogP2.40
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 84813495) is 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2cccc(Br)c2)=N1.
What is the InChIKey of 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is KSLZNQHRLOCPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c11-7-3-1-2-6(4-7)9-12-8(5-15-9)10(13)14/h1-4,8H,5H2,(H,13,14).
What are the key properties of 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.15 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 84813495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).