(2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid

C9H9F2N3O4S — CID 126816631

IUPAC(2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1nnc(C(F)F)s1)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H9F2N3O4S/c10-5(11)7-13-14-9(19-7)12-6(15)3-1-2-4(18-3)8(16)17/h3-5H,1-2H2,(H,16,17)(H,12,14,15)/t3-,4+/m0/s1
InChIKeyAGODDYLQJQFUGB-IUYQGCFVSA-N
MW293.25 g/mol
LogP1.05
Rot. Bonds4

About (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid

(2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid (PubChem CID 126816631) has the molecular formula C9H9F2N3O4S and a molecular weight of 293.25 g/mol. Its IUPAC name is (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid
PubChem CID126816631
Molecular FormulaC9H9F2N3O4S
Molecular Weight293.25 g/mol
Exact Mass293.03
IUPAC Name(2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(Nc1nnc(C(F)F)s1)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C9H9F2N3O4S/c10-5(11)7-13-14-9(19-7)12-6(15)3-1-2-4(18-3)8(16)17/h3-5H,1-2H2,(H,16,17)(H,12,14,15)/t3-,4+/m0/s1
InChIKeyAGODDYLQJQFUGB-IUYQGCFVSA-N
XLogP1.05
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid (CID 126816631) is (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid is O=C(Nc1nnc(C(F)F)s1)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is AGODDYLQJQFUGB-IUYQGCFVSA-N. The full InChI is InChI=1S/C9H9F2N3O4S/c10-5(11)7-13-14-9(19-7)12-6(15)3-1-2-4(18-3)8(16)17/h3-5H,1-2H2,(H,16,17)(H,12,14,15)/t3-,4+/m0/s1.
What are the key properties of (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid?
(2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 293.25 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 126816631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).