4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid

C13H15NO3S — CID 116885461

IUPAC4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid
SMILESCc1ccc(-c2nc(C)c(CCCC(=O)O)s2)o1
InChIInChI=1S/C13H15NO3S/c1-8-6-7-10(17-8)13-14-9(2)11(18-13)4-3-5-12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyKKWUVTDFTLVATK-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.43
Rot. Bonds5

About 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid

4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid (PubChem CID 116885461) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid
PubChem CID116885461
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid
SMILESCc1ccc(-c2nc(C)c(CCCC(=O)O)s2)o1
InChIInChI=1S/C13H15NO3S/c1-8-6-7-10(17-8)13-14-9(2)11(18-13)4-3-5-12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyKKWUVTDFTLVATK-UHFFFAOYSA-N
XLogP3.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]ethanol
CID 116885384
4-[2-(4-ethylphenyl)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 145363135
methyl 2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]acetate
CID 116886343
N-methyl-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanamine
CID 116868204
1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]propan-2-amine
CID 116884656
2-methyl-2-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]propanoic acid
CID 116885480
4-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 83893330
N-(2-aminoethyl)-4-methyl-2-(5-methylfuran-2-yl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
CID 120885918
2,2-dimethyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 119249348
N-(3-aminopropyl)-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide
CID 119407804
4-methyl-N-[2-(methylamino)ethyl]-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119503082
2-[2-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241601

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid?
The IUPAC name of 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid (CID 116885461) is 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid is Cc1ccc(-c2nc(C)c(CCCC(=O)O)s2)o1.
What is the InChIKey of 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid?
The InChIKey is KKWUVTDFTLVATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-8-6-7-10(17-8)13-14-9(2)11(18-13)4-3-5-12(15)16/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid?
4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]butanoic acid is sourced from PubChem (CID 116885461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).