5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid

C13H15N3O5S2 — CID 123122733

IUPAC5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESCC(C)c1nnc(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)s1
InChIInChI=1S/C13H15N3O5S2/c1-7(2)11-15-16-13(22-11)14-10(17)6-23(20)5-8-3-4-9(21-8)12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H,14,16,17)
InChIKeyNCYATFXZHJKFRI-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.84
Rot. Bonds7

About 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid

5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123122733) has the molecular formula C13H15N3O5S2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid
PubChem CID123122733
Molecular FormulaC13H15N3O5S2
Molecular Weight357.41 g/mol
Exact Mass357.05
IUPAC Name5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESCC(C)c1nnc(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)s1
InChIInChI=1S/C13H15N3O5S2/c1-7(2)11-15-16-13(22-11)14-10(17)6-23(20)5-8-3-4-9(21-8)12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H,14,16,17)
InChIKeyNCYATFXZHJKFRI-UHFFFAOYSA-N
XLogP1.84
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid (CID 123122733) is 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid is CC(C)c1nnc(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)s1.
What is the InChIKey of 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is NCYATFXZHJKFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S2/c1-7(2)11-15-16-13(22-11)14-10(17)6-23(20)5-8-3-4-9(21-8)12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19)(H,14,16,17).
What are the key properties of 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid?
5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123122733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).