3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid

C12H10BrNO2S — CID 116965664

IUPAC3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C12H10BrNO2S/c13-9-4-2-1-3-8(9)10-7-17-11(14-10)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKeyLDMGWBDJMMVZSS-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.59
Rot. Bonds4

About 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid

3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid (PubChem CID 116965664) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid
PubChem CID116965664
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccccc2Br)cs1
InChIInChI=1S/C12H10BrNO2S/c13-9-4-2-1-3-8(9)10-7-17-11(14-10)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)
InChIKeyLDMGWBDJMMVZSS-UHFFFAOYSA-N
XLogP3.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(2-bromo-4-fluorophenyl)-1,3-thiazol-2-yl]butanoic acid
CID 114263364
2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-ethylethanamine
CID 116968369
3-(4-bromo-1,3-thiazol-2-yl)propanoic acid
CID 83692808
N-[2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]ethyl]propan-2-amine
CID 116968382
3-(4-pyridin-3-yl-1,3-thiazol-2-yl)propanoic acid
CID 82116416
4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butan-2-one
CID 116966479
2-amino-2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]acetic acid
CID 116966735
1-amino-3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propan-2-ol
CID 116969230
2-[4-(2-bromophenyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 8963701
4-(4-phenyl-1,3-thiazol-2-yl)butan-2-one
CID 82115866
2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 3962693
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetic acid
CID 5228414

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid (CID 116965664) is 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid is O=C(O)CCc1nc(-c2ccccc2Br)cs1.
What is the InChIKey of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid?
The InChIKey is LDMGWBDJMMVZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-9-4-2-1-3-8(9)10-7-17-11(14-10)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16).
What are the key properties of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid?
3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid has a molecular weight of 312.19 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]propanoic acid is sourced from PubChem (CID 116965664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).