3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid

C10H8BrNO2S2 — CID 103485307

IUPAC3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(-c2ccc(Br)s2)n1
InChIInChI=1S/C10H8BrNO2S2/c11-8-3-2-7(16-8)10-12-6(5-15-10)1-4-9(13)14/h2-3,5H,1,4H2,(H,13,14)
InChIKeyKXRMRXZMRXUPDV-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.65
Rot. Bonds4

About 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid

3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103485307) has the molecular formula C10H8BrNO2S2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID103485307
Molecular FormulaC10H8BrNO2S2
Molecular Weight318.22 g/mol
Exact Mass316.92
IUPAC Name3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(-c2ccc(Br)s2)n1
InChIInChI=1S/C10H8BrNO2S2/c11-8-3-2-7(16-8)10-12-6(5-15-10)1-4-9(13)14/h2-3,5H,1,4H2,(H,13,14)
InChIKeyKXRMRXZMRXUPDV-UHFFFAOYSA-N
XLogP3.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoate
CID 103485198
3-[2-(2,5-dimethylthiophen-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485287
3-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485281
3-[2-(5-methylpyrimidin-2-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485662
N-[[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 61281494
N-[[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61282037
2-[2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]ethanol
CID 115089075
3-[2-[4-(difluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485230
3-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]propanoic acid
CID 103485252
3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103485219
3-[2-(1,2,5-trimethylpyrrol-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 82501467
3-[2-(2-methylpentan-2-ylamino)-1,3-thiazol-4-yl]propanoic acid
CID 103488595

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid (CID 103485307) is 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(-c2ccc(Br)s2)n1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is KXRMRXZMRXUPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S2/c11-8-3-2-7(16-8)10-12-6(5-15-10)1-4-9(13)14/h2-3,5H,1,4H2,(H,13,14).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid?
3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 318.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103485307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).