5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

C15H16N2O4S — CID 99585209

IUPAC5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2csc(C3CC3)n2)cc1C(=O)O
InChIInChI=1S/C15H16N2O4S/c1-8-11(15(19)20)5-10(21-8)6-17(2)14(18)12-7-22-13(16-12)9-3-4-9/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyOIPHSJXXTOBCIM-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.89
Rot. Bonds5

About 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 99585209) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID99585209
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)c2csc(C3CC3)n2)cc1C(=O)O
InChIInChI=1S/C15H16N2O4S/c1-8-11(15(19)20)5-10(21-8)6-17(2)14(18)12-7-22-13(16-12)9-3-4-9/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyOIPHSJXXTOBCIM-UHFFFAOYSA-N
XLogP2.89
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 99585209) is 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN(C)C(=O)c2csc(C3CC3)n2)cc1C(=O)O.
What is the InChIKey of 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is OIPHSJXXTOBCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-8-11(15(19)20)5-10(21-8)6-17(2)14(18)12-7-22-13(16-12)9-3-4-9/h5,7,9H,3-4,6H2,1-2H3,(H,19,20).
What are the key properties of 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-cyclopropyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 99585209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).