2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid

C11H12N2O3S — CID 43417411

IUPAC2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
SMILESCc1oc(CSc2nccn2C)cc1C(=O)O
InChIInChI=1S/C11H12N2O3S/c1-7-9(10(14)15)5-8(16-7)6-17-11-12-3-4-13(11)2/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyGVNMCKZKCXCVOX-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid

2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 43417411) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
PubChem CID43417411
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid
SMILESCc1oc(CSc2nccn2C)cc1C(=O)O
InChIInChI=1S/C11H12N2O3S/c1-7-9(10(14)15)5-8(16-7)6-17-11-12-3-4-13(11)2/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyGVNMCKZKCXCVOX-UHFFFAOYSA-N
XLogP2.31
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid (CID 43417411) is 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid is Cc1oc(CSc2nccn2C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is GVNMCKZKCXCVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-7-9(10(14)15)5-8(16-7)6-17-11-12-3-4-13(11)2/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid?
2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 252.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 43417411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).