cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

C9H11N3O3S — CID 95391280

IUPACcis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2nncs2)[C@@H]1C(=O)O
InChIInChI=1S/C9H11N3O3S/c1-9(2)4(5(9)7(14)15)6(13)11-8-12-10-3-16-8/h3-5H,1-2H3,(H,14,15)(H,11,12,13)/t4-,5+/m0/s1
InChIKeyXBXDZTKCBHKNSE-CRCLSJGQSA-N
MW241.27 g/mol
LogP0.83
Rot. Bonds3

About cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 95391280) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID95391280
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2nncs2)[C@@H]1C(=O)O
InChIInChI=1S/C9H11N3O3S/c1-9(2)4(5(9)7(14)15)6(13)11-8-12-10-3-16-8/h3-5H,1-2H3,(H,14,15)(H,11,12,13)/t4-,5+/m0/s1
InChIKeyXBXDZTKCBHKNSE-CRCLSJGQSA-N
XLogP0.83
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 95391280) is cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2nncs2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is XBXDZTKCBHKNSE-CRCLSJGQSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-9(2)4(5(9)7(14)15)6(13)11-8-12-10-3-16-8/h3-5H,1-2H3,(H,14,15)(H,11,12,13)/t4-,5+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-(1,3,4-thiadiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).