5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid

C12H14N2O3S — CID 28914619

IUPAC5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1nc(SCc2ccc(C(=O)O)o2)n(C)c1C
InChIInChI=1S/C12H14N2O3S/c1-7-8(2)14(3)12(13-7)18-6-9-4-5-10(17-9)11(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyVDUQYMNYPOBVFB-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.62
Rot. Bonds4

About 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid

5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 28914619) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID28914619
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1nc(SCc2ccc(C(=O)O)o2)n(C)c1C
InChIInChI=1S/C12H14N2O3S/c1-7-8(2)14(3)12(13-7)18-6-9-4-5-10(17-9)11(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyVDUQYMNYPOBVFB-UHFFFAOYSA-N
XLogP2.62
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 43250452
5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 28914672
5-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63313944
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
methyl 5-[(3-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7421289
2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid
CID 120580844
5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992888
N-benzyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propan-2-ylfuran-2-carboxamide
CID 52714765
5-[[5-(aminomethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 63314775
5-[[4-(carboxymethyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 62033663
5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
CID 16782583
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 134062990

Frequently Asked Questions

What is the IUPAC name of 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 28914619) is 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1nc(SCc2ccc(C(=O)O)o2)n(C)c1C.
What is the InChIKey of 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is VDUQYMNYPOBVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7-8(2)14(3)12(13-7)18-6-9-4-5-10(17-9)11(15)16/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,4,5-trimethylimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 28914619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).